Molecule SMILES: C1C(=NO)C=C(N1)CO
Rotational constants A, B, C (GHz): 4.11984, 0.89396, 0.76497
Dipole moment mu (Debye): 1.6629
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1436.5088
Zero-point vibrational energy (Hartree): 0.136256
Internal energy at 0 K (Hartree): -455.108886
Internal energy at 298.15 K (Hartree): -455.100039
Enthalpy at 298.15 K (Hartree): -455.099095
Free energy at 298.15 K (Hartree): -455.142724
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1616.439338658
Atomization energy at 298.15 K (kcal/mol): -1625.9963007281
Atomization enthalpy at 298.15 K (kcal/mol): -1635.479216736
Atomization free energy at 298.15 K (kcal/mol): -1500.916814285