Molecule SMILES: CC1NC11CC(C1)C=O
Rotational constants A, B, C (GHz): 4.53826, 0.81425, 0.7694
Dipole moment mu (Debye): 2.7227
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1517.2
Zero-point vibrational energy (Hartree): 0.169556
Internal energy at 0 K (Hartree): -403.125821
Internal energy at 298.15 K (Hartree): -403.116644
Enthalpy at 298.15 K (Hartree): -403.1157
Free energy at 298.15 K (Hartree): -403.160386
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1912.003607766
Atomization energy at 298.15 K (kcal/mol): -1924.0204051161
Atomization enthalpy at 298.15 K (kcal/mol): -1935.282309139
Atomization free energy at 298.15 K (kcal/mol): -1777.4449703691