Molecule SMILES: C1C(=NO)C=CNC1=O
Rotational constants A, B, C (GHz): 3.67603, 1.13637, 0.88749
Dipole moment mu (Debye): 2.8416
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1220.8824
Zero-point vibrational energy (Hartree): 0.113743
Internal energy at 0 K (Hartree): -453.958721
Internal energy at 298.15 K (Hartree): -453.950886
Enthalpy at 298.15 K (Hartree): -453.949942
Free energy at 298.15 K (Hartree): -453.991347
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1522.5520695871
Atomization energy at 298.15 K (kcal/mol): -1530.9669652771
Atomization enthalpy at 298.15 K (kcal/mol): -1539.263889275
Atomization free energy at 298.15 K (kcal/mol): -1419.6399660781