Molecule SMILES: OC12CC1(CC2)C=O
Rotational constants A, B, C (GHz): 3.21646, 2.10393, 1.65755
Dipole moment mu (Debye): 2.6125
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 818.8938
Zero-point vibrational energy (Hartree): 0.129523
Internal energy at 0 K (Hartree): -383.724104
Internal energy at 298.15 K (Hartree): -383.716671
Enthalpy at 298.15 K (Hartree): -383.715727
Free energy at 298.15 K (Hartree): -383.75561
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1576.3841841701
Atomization energy at 298.15 K (kcal/mol): -1585.940518731
Atomization enthalpy at 298.15 K (kcal/mol): -1594.831066243
Atomization free energy at 298.15 K (kcal/mol): -1469.141641052