Molecule SMILES: OC1COC2=NON=C12
Rotational constants A, B, C (GHz): 3.2131, 1.65309, 1.19045
Dipole moment mu (Debye): 4.2719
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 956.1055
Zero-point vibrational energy (Hartree): 0.090189
Internal energy at 0 K (Hartree): -489.817289
Internal energy at 298.15 K (Hartree): -489.810465
Enthalpy at 298.15 K (Hartree): -489.809521
Free energy at 298.15 K (Hartree): -489.848875
Heat capacity at 298.15 K (cal/mol K): 25.497
Atomization energy at 0 K (kcal/mol): -1297.4689838501
Atomization energy at 298.15 K (kcal/mol): -1304.740558142
Atomization enthalpy at 298.15 K (kcal/mol): -1311.85149013
Atomization free energy at 298.15 K (kcal/mol): -1207.0192090811