Molecule SMILES: CC1=CCC2NC1C2=O
Rotational constants A, B, C (GHz): 2.42956, 1.64915, 1.38929
Dipole moment mu (Debye): 3.2778
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1024.991
Zero-point vibrational energy (Hartree): 0.149112
Internal energy at 0 K (Hartree): -401.951281
Internal energy at 298.15 K (Hartree): -401.943634
Enthalpy at 298.15 K (Hartree): -401.942689
Free energy at 298.15 K (Hartree): -401.983201
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1802.82080682
Atomization energy at 298.15 K (kcal/mol): -1814.020587452
Atomization enthalpy at 298.15 K (kcal/mol): -1824.095871956
Atomization free energy at 298.15 K (kcal/mol): -1679.9733698901