Molecule SMILES: OC12C3CCN=C1OC23
Rotational constants A, B, C (GHz): 2.4944, 1.91872, 1.66419
Dipole moment mu (Debye): 2.7221
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 885.5731
Zero-point vibrational energy (Hartree): 0.124801
Internal energy at 0 K (Hartree): -437.789771
Internal energy at 298.15 K (Hartree): -437.782831
Enthalpy at 298.15 K (Hartree): -437.781887
Free energy at 298.15 K (Hartree): -437.820647
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1565.138595381
Atomization energy at 298.15 K (kcal/mol): -1575.004291879
Atomization enthalpy at 298.15 K (kcal/mol): -1583.894211882
Atomization free energy at 298.15 K (kcal/mol): -1454.7509771551