Molecule SMILES: C1C(=O)CN=C1OC=O
Rotational constants A, B, C (GHz): 6.25954, 0.83039, 0.74086
Dipole moment mu (Debye): 1.3532
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1404.2162
Zero-point vibrational energy (Hartree): 0.099367
Internal energy at 0 K (Hartree): -473.876477
Internal energy at 298.15 K (Hartree): -473.868323
Enthalpy at 298.15 K (Hartree): -473.867379
Free energy at 298.15 K (Hartree): -473.910683
Heat capacity at 298.15 K (cal/mol K): 28.247
Atomization energy at 0 K (kcal/mol): -1483.2141578861
Atomization energy at 298.15 K (kcal/mol): -1490.5403254611
Atomization enthalpy at 298.15 K (kcal/mol): -1498.244253454
Atomization free energy at 298.15 K (kcal/mol): -1388.03108273