Molecule SMILES: CCOC1(CC1C)C=O
Rotational constants A, B, C (GHz): 1.89163, 1.35508, 0.94182
Dipole moment mu (Debye): 2.8196
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1359.83
Zero-point vibrational energy (Hartree): 0.179195
Internal energy at 0 K (Hartree): -424.223801
Internal energy at 298.15 K (Hartree): -424.213478
Enthalpy at 298.15 K (Hartree): -424.212534
Free energy at 298.15 K (Hartree): -424.259431
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -1985.4152581671
Atomization energy at 298.15 K (kcal/mol): -1997.601482947
Atomization enthalpy at 298.15 K (kcal/mol): -2009.456382975
Atomization free energy at 298.15 K (kcal/mol): -1844.891520216