Molecule SMILES: CC1C=CNC(=O)C=C1
Rotational constants A, B, C (GHz): 2.96235, 1.30719, 0.99522
Dipole moment mu (Debye): 3.4126
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1204.0301
Zero-point vibrational energy (Hartree): 0.149821
Internal energy at 0 K (Hartree): -401.993907
Internal energy at 298.15 K (Hartree): -401.985673
Enthalpy at 298.15 K (Hartree): -401.984729
Free energy at 298.15 K (Hartree): -402.02743
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1829.569005454
Atomization energy at 298.15 K (kcal/mol): -1840.4004383031
Atomization enthalpy at 298.15 K (kcal/mol): -1850.476350316
Atomization free energy at 298.15 K (kcal/mol): -1707.727465451