Molecule SMILES: ON=C1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.51682, 1.30392, 0.95348
Dipole moment mu (Debye): 0.7716
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1234.1029
Zero-point vibrational energy (Hartree): 0.145956
Internal energy at 0 K (Hartree): -439.014519
Internal energy at 298.15 K (Hartree): -439.005577
Enthalpy at 298.15 K (Hartree): -439.004633
Free energy at 298.15 K (Hartree): -439.048231
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1705.827368199
Atomization energy at 298.15 K (kcal/mol): -1716.213897167
Atomization enthalpy at 298.15 K (kcal/mol): -1726.28980918
Atomization free energy at 298.15 K (kcal/mol): -1583.848403725