Molecule SMILES: ON=C1CC2(O)COC12
Rotational constants A, B, C (GHz): 3.22798, 1.2021, 1.01786
Dipole moment mu (Debye): 2.7315
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1161.16
Zero-point vibrational energy (Hartree): 0.122226
Internal energy at 0 K (Hartree): -474.929826
Internal energy at 298.15 K (Hartree): -474.921394
Enthalpy at 298.15 K (Hartree): -474.92045
Free energy at 298.15 K (Hartree): -474.963103
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1516.348515613
Atomization energy at 298.15 K (kcal/mol): -1525.2773411741
Atomization enthalpy at 298.15 K (kcal/mol): -1534.1672611771
Atomization free energy at 298.15 K (kcal/mol): -1407.211522824