Molecule SMILES: CC1CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.98441, 1.89465, 1.47011
Dipole moment mu (Debye): 2.0165
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 921.3523
Zero-point vibrational energy (Hartree): 0.151592
Internal energy at 0 K (Hartree): -384.903835
Internal energy at 298.15 K (Hartree): -384.89519
Enthalpy at 298.15 K (Hartree): -384.894245
Free energy at 298.15 K (Hartree): -384.936642
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1688.8243843351
Atomization energy at 298.15 K (kcal/mol): -1699.3972834761
Atomization enthalpy at 298.15 K (kcal/mol): -1709.473195489
Atomization free energy at 298.15 K (kcal/mol): -1569.0272686541