Molecule SMILES: CC1C2NC2CC1=O
Rotational constants A, B, C (GHz): 2.99047, 2.32655, 1.52999
Dipole moment mu (Debye): 3.9115
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 850.5603
Zero-point vibrational energy (Hartree): 0.143155
Internal energy at 0 K (Hartree): -363.874449
Internal energy at 298.15 K (Hartree): -363.867264
Enthalpy at 298.15 K (Hartree): -363.86632
Free energy at 298.15 K (Hartree): -363.905816
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1658.4560862801
Atomization energy at 298.15 K (kcal/mol): -1669.056595817
Atomization enthalpy at 298.15 K (kcal/mol): -1678.540139334
Atomization free energy at 298.15 K (kcal/mol): -1544.388755278