Molecule SMILES: OCCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.19402, 0.96164, 0.77999
Dipole moment mu (Debye): 3.9538
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1428.2448
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -439.122365
Internal energy at 298.15 K (Hartree): -439.113317
Enthalpy at 298.15 K (Hartree): -439.112373
Free energy at 298.15 K (Hartree): -439.156937
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1773.5017038131
Atomization energy at 298.15 K (kcal/mol): -1783.8217168271
Atomization enthalpy at 298.15 K (kcal/mol): -1793.89762884
Atomization free energy at 298.15 K (kcal/mol): -1652.0623970791