Molecule SMILES: CC1C=CNC(=O)C1C
Rotational constants A, B, C (GHz): 2.04806, 1.83884, 1.16664
Dipole moment mu (Debye): 2.8924
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1117.6547
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -403.208727
Internal energy at 298.15 K (Hartree): -403.199862
Enthalpy at 298.15 K (Hartree): -403.198918
Free energy at 298.15 K (Hartree): -403.24199
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1964.02786892
Atomization energy at 298.15 K (kcal/mol): -1976.2404490781
Atomization enthalpy at 298.15 K (kcal/mol): -1987.502353101
Atomization free energy at 298.15 K (kcal/mol): -1828.652214805