Molecule SMILES: CCC1C2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.87721, 1.43713, 1.1531
Dipole moment mu (Debye): 2.7521
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1123.2029
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -423.021735
Internal energy at 298.15 K (Hartree): -423.01365
Enthalpy at 298.15 K (Hartree): -423.012706
Free energy at 298.15 K (Hartree): -423.054514
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1858.959644487
Atomization energy at 298.15 K (kcal/mol): -1870.7731289211
Atomization enthalpy at 298.15 K (kcal/mol): -1881.442036939
Atomization free energy at 298.15 K (kcal/mol): -1730.0178401491