Molecule SMILES: C1C(=NO)C(=O)C=CN1
Rotational constants A, B, C (GHz): 2.85953, 1.48998, 1.03367
Dipole moment mu (Debye): 5.1818
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1095.3314
Zero-point vibrational energy (Hartree): 0.113818
Internal energy at 0 K (Hartree): -453.925005
Internal energy at 298.15 K (Hartree): -453.91716
Enthalpy at 298.15 K (Hartree): -453.916216
Free energy at 298.15 K (Hartree): -453.957494
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1501.394976143
Atomization energy at 298.15 K (kcal/mol): -1509.8035967431
Atomization enthalpy at 298.15 K (kcal/mol): -1518.100520741
Atomization free energy at 298.15 K (kcal/mol): -1398.396903901