Molecule SMILES: CC12CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.83899, 1.94326, 1.55464
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 899.5276
Zero-point vibrational energy (Hartree): 0.152157
Internal energy at 0 K (Hartree): -384.908644
Internal energy at 298.15 K (Hartree): -384.900268
Enthalpy at 298.15 K (Hartree): -384.899324
Free energy at 298.15 K (Hartree): -384.940819
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1691.842075116
Atomization energy at 298.15 K (kcal/mol): -1702.583774178
Atomization enthalpy at 298.15 K (kcal/mol): -1712.6603137
Atomization free energy at 298.15 K (kcal/mol): -1571.648373747