Molecule SMILES: CC(=O)C1CC2CC1O2
Rotational constants A, B, C (GHz): 3.45568, 1.28668, 1.12699
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1137.3973
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -423.023777
Internal energy at 298.15 K (Hartree): -423.015547
Enthalpy at 298.15 K (Hartree): -423.014602
Free energy at 298.15 K (Hartree): -423.058024
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1860.2410178651
Atomization energy at 298.15 K (kcal/mol): -1871.9635134941
Atomization enthalpy at 298.15 K (kcal/mol): -1882.631794003
Atomization free energy at 298.15 K (kcal/mol): -1732.220396739