Molecule SMILES: CC1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.95984, 1.51787, 1.20857
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1075.7553
Zero-point vibrational energy (Hartree): 0.17637
Internal energy at 0 K (Hartree): -386.122242
Internal energy at 298.15 K (Hartree): -386.113119
Enthalpy at 298.15 K (Hartree): -386.112175
Free energy at 298.15 K (Hartree): -386.15556
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1825.5341225841
Atomization energy at 298.15 K (kcal/mol): -1837.584177911
Atomization enthalpy at 298.15 K (kcal/mol): -1848.846709443
Atomization free energy at 298.15 K (kcal/mol): -1692.68670223