Molecule SMILES: CC1CC2NC12CO
Rotational constants A, B, C (GHz): 2.97576, 1.83629, 1.40997
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 954.7158
Zero-point vibrational energy (Hartree): 0.165536
Internal energy at 0 K (Hartree): -365.015861
Internal energy at 298.15 K (Hartree): -365.007609
Enthalpy at 298.15 K (Hartree): -365.006665
Free energy at 298.15 K (Hartree): -365.048382
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1746.850769074
Atomization energy at 298.15 K (kcal/mol): -1758.558831996
Atomization enthalpy at 298.15 K (kcal/mol): -1769.228367523
Atomization free energy at 298.15 K (kcal/mol): -1620.1366216861