Molecule SMILES: CC1NC2C1=CCC2=O
Rotational constants A, B, C (GHz): 3.46512, 1.30638, 1.03035
Dipole moment mu (Debye): 2.6466
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1166.5054
Zero-point vibrational energy (Hartree): 0.147949
Internal energy at 0 K (Hartree): -401.929128
Internal energy at 298.15 K (Hartree): -401.921069
Enthalpy at 298.15 K (Hartree): -401.920125
Free energy at 298.15 K (Hartree): -401.96194
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1788.919599943
Atomization energy at 298.15 K (kcal/mol): -1799.860846867
Atomization enthalpy at 298.15 K (kcal/mol): -1809.93675888
Atomization free energy at 298.15 K (kcal/mol): -1666.6319010411