Molecule SMILES: CN1C2C3C2C1C3C=O
Rotational constants A, B, C (GHz): 3.38165, 1.2931, 1.09847
Dipole moment mu (Debye): 2.8893
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1124.5509
Zero-point vibrational energy (Hartree): 0.147211
Internal energy at 0 K (Hartree): -401.879912
Internal energy at 298.15 K (Hartree): -401.872145
Enthalpy at 298.15 K (Hartree): -401.871201
Free energy at 298.15 K (Hartree): -401.912283
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1758.036116999
Atomization energy at 298.15 K (kcal/mol): -1769.160596551
Atomization enthalpy at 298.15 K (kcal/mol): -1779.236508564
Atomization free energy at 298.15 K (kcal/mol): -1635.471686628