Molecule SMILES: ON=C1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.4659, 1.25355, 1.18912
Dipole moment mu (Debye): 0.644
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1038.3
Zero-point vibrational energy (Hartree): 0.125643
Internal energy at 0 K (Hartree): -437.78875
Internal energy at 298.15 K (Hartree): -437.782025
Enthalpy at 298.15 K (Hartree): -437.781081
Free energy at 298.15 K (Hartree): -437.819866
Heat capacity at 298.15 K (cal/mol K): 27.269
Atomization energy at 0 K (kcal/mol): -1564.497908692
Atomization energy at 298.15 K (kcal/mol): -1574.498519625
Atomization enthalpy at 298.15 K (kcal/mol): -1583.388439628
Atomization free energy at 298.15 K (kcal/mol): -1454.260892626