Molecule SMILES: CCC1C2C(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.26382, 1.44216, 1.31357
Dipole moment mu (Debye): 2.5924
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1094.8654
Zero-point vibrational energy (Hartree): 0.146425
Internal energy at 0 K (Hartree): -439.060461
Internal energy at 298.15 K (Hartree): -439.05154
Enthalpy at 298.15 K (Hartree): -439.050596
Free energy at 298.15 K (Hartree): -439.094196
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1734.6563866771
Atomization energy at 298.15 K (kcal/mol): -1745.056093334
Atomization enthalpy at 298.15 K (kcal/mol): -1755.132005347
Atomization free energy at 298.15 K (kcal/mol): -1612.6918549101