Molecule SMILES: [O-]C(=O)CC12CC(C1)[NH2+]2
Rotational constants A, B, C (GHz): 3.90951, 1.11553, 1.02653
Dipole moment mu (Debye): 5.993
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1184.2361
Zero-point vibrational energy (Hartree): 0.149098
Internal energy at 0 K (Hartree): -439.059398
Internal energy at 298.15 K (Hartree): -439.051822
Enthalpy at 298.15 K (Hartree): -439.050878
Free energy at 298.15 K (Hartree): -439.091897
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1733.9893446101
Atomization energy at 298.15 K (kcal/mol): -1745.233050872
Atomization enthalpy at 298.15 K (kcal/mol): -1755.308962885
Atomization free energy at 298.15 K (kcal/mol): -1611.2492117191