Molecule SMILES: C1C=CC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.59358, 2.02061, 1.3537
Dipole moment mu (Debye): 3.4077
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 875.0528
Zero-point vibrational energy (Hartree): 0.121319
Internal energy at 0 K (Hartree): -362.704499
Internal energy at 298.15 K (Hartree): -362.697561
Enthalpy at 298.15 K (Hartree): -362.696617
Free energy at 298.15 K (Hartree): -362.73649
Heat capacity at 298.15 K (cal/mol K): 25.902
Atomization energy at 0 K (kcal/mol): -1552.153551644
Atomization energy at 298.15 K (kcal/mol): -1561.1319504161
Atomization enthalpy at 298.15 K (kcal/mol): -1569.429501923
Atomization free energy at 298.15 K (kcal/mol): -1451.84874803