Molecule SMILES: ON=C1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.57472, 1.4315, 1.36071
Dipole moment mu (Debye): 1.5204
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 973.5809
Zero-point vibrational energy (Hartree): 0.126327
Internal energy at 0 K (Hartree): -437.83054
Internal energy at 298.15 K (Hartree): -437.82389
Enthalpy at 298.15 K (Hartree): -437.822945
Free energy at 298.15 K (Hartree): -437.861497
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1590.721509802
Atomization energy at 298.15 K (kcal/mol): -1600.76918391
Atomization enthalpy at 298.15 K (kcal/mol): -1609.658476404
Atomization free energy at 298.15 K (kcal/mol): -1480.384719805