Molecule SMILES: ON=C1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.5785, 1.26072, 1.05655
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1118.2887
Zero-point vibrational energy (Hartree): 0.1251
Internal energy at 0 K (Hartree): -437.839963
Internal energy at 298.15 K (Hartree): -437.832516
Enthalpy at 298.15 K (Hartree): -437.831572
Free energy at 298.15 K (Hartree): -437.871919
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1596.634527109
Atomization energy at 298.15 K (kcal/mol): -1606.1820765441
Atomization enthalpy at 298.15 K (kcal/mol): -1615.071996547
Atomization free energy at 298.15 K (kcal/mol): -1486.924618603