Molecule SMILES: OC12C3CC1(CC23)C=O
Rotational constants A, B, C (GHz): 2.56309, 1.73068, 1.43428
Dipole moment mu (Debye): 2.3452
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 962.0403
Zero-point vibrational energy (Hartree): 0.135052
Internal energy at 0 K (Hartree): -421.775803
Internal energy at 298.15 K (Hartree): -421.767858
Enthalpy at 298.15 K (Hartree): -421.766914
Free energy at 298.15 K (Hartree): -421.808716
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1704.9777210131
Atomization energy at 298.15 K (kcal/mol): -1715.1019512191
Atomization enthalpy at 298.15 K (kcal/mol): -1724.584867227
Atomization free energy at 298.15 K (kcal/mol): -1589.4909646531