Molecule SMILES: CCC12CCN1C2C=O
Rotational constants A, B, C (GHz): 2.54956, 1.32733, 1.12906
Dipole moment mu (Debye): 2.3157
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1190.3709
Zero-point vibrational energy (Hartree): 0.169864
Internal energy at 0 K (Hartree): -403.116187
Internal energy at 298.15 K (Hartree): -403.107097
Enthalpy at 298.15 K (Hartree): -403.106153
Free energy at 298.15 K (Hartree): -403.150263
Heat capacity at 298.15 K (cal/mol K): 33.569
Atomization energy at 0 K (kcal/mol): -1905.9581860601
Atomization energy at 298.15 K (kcal/mol): -1918.0295766931
Atomization enthalpy at 298.15 K (kcal/mol): -1929.291480716
Atomization free energy at 298.15 K (kcal/mol): -1771.0926967621