Molecule SMILES: N=COC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.47876, 1.19672, 0.93515
Dipole moment mu (Debye): 4.5323
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1194.1867
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -453.972213
Internal energy at 298.15 K (Hartree): -453.964063
Enthalpy at 298.15 K (Hartree): -453.963118
Free energy at 298.15 K (Hartree): -454.005723
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1531.0184210151
Atomization energy at 298.15 K (kcal/mol): -1539.2356513701
Atomization enthalpy at 298.15 K (kcal/mol): -1547.531947859
Atomization free energy at 298.15 K (kcal/mol): -1428.661035462