Molecule SMILES: OC1CC2(OCC12)C=O
Rotational constants A, B, C (GHz): 2.89833, 1.38402, 1.11027
Dipole moment mu (Debye): 1.9625
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1094.4533
Zero-point vibrational energy (Hartree): 0.134386
Internal energy at 0 K (Hartree): -458.928036
Internal energy at 298.15 K (Hartree): -458.919649
Enthalpy at 298.15 K (Hartree): -458.918705
Free energy at 298.15 K (Hartree): -458.961729
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1663.8294458471
Atomization energy at 298.15 K (kcal/mol): -1673.675689566
Atomization enthalpy at 298.15 K (kcal/mol): -1683.158605574
Atomization free energy at 298.15 K (kcal/mol): -1548.576122835