Molecule SMILES: OCC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.5855, 1.54199, 1.31342
Dipole moment mu (Debye): 3.1187
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1050.6813
Zero-point vibrational energy (Hartree): 0.160845
Internal energy at 0 K (Hartree): -423.030337
Internal energy at 298.15 K (Hartree): -423.022334
Enthalpy at 298.15 K (Hartree): -423.02139
Free energy at 298.15 K (Hartree): -423.062848
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1864.357476905
Atomization energy at 298.15 K (kcal/mol): -1876.222417077
Atomization enthalpy at 298.15 K (kcal/mol): -1886.891325095
Atomization free energy at 298.15 K (kcal/mol): -1735.247500155