Molecule SMILES: CC12CC1C1NC2C1=O
Rotational constants A, B, C (GHz): 2.78516, 1.73573, 1.39189
Dipole moment mu (Debye): 1.6786
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 976.4698
Zero-point vibrational energy (Hartree): 0.149165
Internal energy at 0 K (Hartree): -401.91484
Internal energy at 298.15 K (Hartree): -401.907503
Enthalpy at 298.15 K (Hartree): -401.906558
Free energy at 298.15 K (Hartree): -401.946331
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1779.9537513511
Atomization energy at 298.15 K (kcal/mol): -1791.3480597731
Atomization enthalpy at 298.15 K (kcal/mol): -1801.423344277
Atomization free energy at 298.15 K (kcal/mol): -1656.8371130601