Molecule SMILES: c1c2n(c(=O)[nH]1)CC=C2
Rotational constants A, B, C (GHz): 3.35578, 1.72653, 1.14815
Dipole moment mu (Debye): 3.7448
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 988.5539
Zero-point vibrational energy (Hartree): 0.115954
Internal energy at 0 K (Hartree): -416.876479
Internal energy at 298.15 K (Hartree): -416.86965
Enthalpy at 298.15 K (Hartree): -416.868705
Free energy at 298.15 K (Hartree): -416.907634
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1607.6203271721
Atomization energy at 298.15 K (kcal/mol): -1616.667124425
Atomization enthalpy at 298.15 K (kcal/mol): -1624.963420914
Atomization free energy at 298.15 K (kcal/mol): -1504.041181596