Molecule SMILES: CCOC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.05564, 1.14396, 0.98742
Dipole moment mu (Debye): 2.29
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1280.3332
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -422.990583
Internal energy at 298.15 K (Hartree): -422.981795
Enthalpy at 298.15 K (Hartree): -422.980851
Free energy at 298.15 K (Hartree): -423.024914
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1839.4114841191
Atomization energy at 298.15 K (kcal/mol): -1850.7838297261
Atomization enthalpy at 298.15 K (kcal/mol): -1861.452737744
Atomization free energy at 298.15 K (kcal/mol): -1711.4435737491