Molecule SMILES: C1C=CC(=O)N1
Rotational constants A, B, C (GHz): 8.13281, 3.73274, 2.59999
Dipole moment mu (Debye): 4.2248
Isotropic polarizability alpha (Bohr^3): 48.42
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 475.489
Zero-point vibrational energy (Hartree): 0.086559
Internal energy at 0 K (Hartree): -285.336744
Internal energy at 298.15 K (Hartree): -285.331604
Enthalpy at 298.15 K (Hartree): -285.33066
Free energy at 298.15 K (Hartree): -285.36533
Heat capacity at 298.15 K (cal/mol K): 18.405
Atomization energy at 0 K (kcal/mol): -1129.422701159
Atomization energy at 298.15 K (kcal/mol): -1135.973895119
Atomization enthalpy at 298.15 K (kcal/mol): -1141.900717624
Atomization free energy at 298.15 K (kcal/mol): -1058.606427982