Molecule SMILES: CC12CC(=O)N1CC=C2
Rotational constants A, B, C (GHz): 2.44296, 1.8352, 1.33149
Dipole moment mu (Debye): 3.6419
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1006.0589
Zero-point vibrational energy (Hartree): 0.148582
Internal energy at 0 K (Hartree): -401.981457
Internal energy at 298.15 K (Hartree): -401.973792
Enthalpy at 298.15 K (Hartree): -401.972848
Free energy at 298.15 K (Hartree): -402.013326
Heat capacity at 298.15 K (cal/mol K): 30.255
Atomization energy at 0 K (kcal/mol): -1821.756518404
Atomization energy at 298.15 K (kcal/mol): -1832.945003874
Atomization enthalpy at 298.15 K (kcal/mol): -1843.020915887
Atomization free energy at 298.15 K (kcal/mol): -1698.8770785151