Molecule SMILES: CC(=O)C12CC1CC2O
Rotational constants A, B, C (GHz): 2.50077, 1.44381, 1.10963
Dipole moment mu (Debye): 3.7057
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1149.2263
Zero-point vibrational energy (Hartree): 0.15766
Internal energy at 0 K (Hartree): -423.020076
Internal energy at 298.15 K (Hartree): -423.010992
Enthalpy at 298.15 K (Hartree): -423.010048
Free energy at 298.15 K (Hartree): -423.054088
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1857.9186070561
Atomization energy at 298.15 K (kcal/mol): -1869.105209999
Atomization enthalpy at 298.15 K (kcal/mol): -1879.774118017
Atomization free energy at 298.15 K (kcal/mol): -1729.7505213151