Molecule SMILES: CC1CC2C(CC=O)N12
Rotational constants A, B, C (GHz): 2.65031, 1.30079, 1.03545
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1207.8907
Zero-point vibrational energy (Hartree): 0.169979
Internal energy at 0 K (Hartree): -403.106372
Internal energy at 298.15 K (Hartree): -403.09747
Enthalpy at 298.15 K (Hartree): -403.096526
Free energy at 298.15 K (Hartree): -403.14024
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1899.7991852251
Atomization energy at 298.15 K (kcal/mol): -1911.9885475501
Atomization enthalpy at 298.15 K (kcal/mol): -1923.250451573
Atomization free energy at 298.15 K (kcal/mol): -1764.8031740551