Molecule SMILES: C1C(=O)CN=CNC1=O
Rotational constants A, B, C (GHz): 2.31017, 1.73755, 1.07937
Dipole moment mu (Debye): 3.2605
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1055.7468
Zero-point vibrational energy (Hartree): 0.113732
Internal energy at 0 K (Hartree): -454.000432
Internal energy at 298.15 K (Hartree): -453.992826
Enthalpy at 298.15 K (Hartree): -453.991882
Free energy at 298.15 K (Hartree): -454.033052
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1548.726097486
Atomization energy at 298.15 K (kcal/mol): -1557.284692737
Atomization enthalpy at 298.15 K (kcal/mol): -1565.581616735
Atomization free energy at 298.15 K (kcal/mol): -1445.810228923