Molecule SMILES: CC1CC(CCO1)C=O
Rotational constants A, B, C (GHz): 2.24931, 1.42351, 1.07817
Dipole moment mu (Debye): 2.1656
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1210.5049
Zero-point vibrational energy (Hartree): 0.182535
Internal energy at 0 K (Hartree): -424.254037
Internal energy at 298.15 K (Hartree): -424.245121
Enthalpy at 298.15 K (Hartree): -424.244176
Free energy at 298.15 K (Hartree): -424.287733
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -2004.3886202911
Atomization energy at 298.15 K (kcal/mol): -2017.4577502341
Atomization enthalpy at 298.15 K (kcal/mol): -2029.312022753
Atomization free energy at 298.15 K (kcal/mol): -1862.6512799341