Molecule SMILES: O=CC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.41923, 1.38247, 1.29677
Dipole moment mu (Debye): 3.5373
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1012.6484
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -421.777954
Internal energy at 298.15 K (Hartree): -421.770931
Enthalpy at 298.15 K (Hartree): -421.769987
Free energy at 298.15 K (Hartree): -421.809982
Heat capacity at 298.15 K (cal/mol K): 27.283
Atomization energy at 0 K (kcal/mol): -1706.3274928721
Atomization energy at 298.15 K (kcal/mol): -1717.0302863761
Atomization enthalpy at 298.15 K (kcal/mol): -1726.513202384
Atomization free energy at 298.15 K (kcal/mol): -1590.2853910471