Molecule SMILES: CC1CC1C(=O)NC=O
Rotational constants A, B, C (GHz): 3.81349, 0.89428, 0.84269
Dipole moment mu (Debye): 5.5735
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1419.4601
Zero-point vibrational energy (Hartree): 0.146593
Internal energy at 0 K (Hartree): -439.128343
Internal energy at 298.15 K (Hartree): -439.119026
Enthalpy at 298.15 K (Hartree): -439.118081
Free energy at 298.15 K (Hartree): -439.163313
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1777.252952615
Atomization energy at 298.15 K (kcal/mol): -1787.4041657081
Atomization enthalpy at 298.15 K (kcal/mol): -1797.4794502121
Atomization free energy at 298.15 K (kcal/mol): -1656.0633944631