Molecule SMILES: O=COC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.52346, 1.18239, 0.92781
Dipole moment mu (Debye): 6.0194
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1176.1379
Zero-point vibrational energy (Hartree): 0.10054
Internal energy at 0 K (Hartree): -473.875327
Internal energy at 298.15 K (Hartree): -473.867354
Enthalpy at 298.15 K (Hartree): -473.86641
Free energy at 298.15 K (Hartree): -473.908691
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1482.4925225361
Atomization energy at 298.15 K (kcal/mol): -1489.93226924
Atomization enthalpy at 298.15 K (kcal/mol): -1497.636197233
Atomization free energy at 298.15 K (kcal/mol): -1386.7810848021