Molecule SMILES: ON=C1CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.87326, 1.0587, 0.90467
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1229.9302
Zero-point vibrational energy (Hartree): 0.124648
Internal energy at 0 K (Hartree): -437.809254
Internal energy at 298.15 K (Hartree): -437.801707
Enthalpy at 298.15 K (Hartree): -437.800763
Free energy at 298.15 K (Hartree): -437.841383
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1577.364353228
Atomization energy at 298.15 K (kcal/mol): -1586.8491517631
Atomization enthalpy at 298.15 K (kcal/mol): -1595.739071766
Atomization free energy at 298.15 K (kcal/mol): -1467.763003779