Molecule SMILES: OC1C2CC3(O)C2C13O
Rotational constants A, B, C (GHz): 2.42281, 1.78542, 1.39655
Dipole moment mu (Debye): 3.5102
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 966.2141
Zero-point vibrational energy (Hartree): 0.13502
Internal energy at 0 K (Hartree): -458.898587
Internal energy at 298.15 K (Hartree): -458.890544
Enthalpy at 298.15 K (Hartree): -458.8896
Free energy at 298.15 K (Hartree): -458.930449
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1645.3499333061
Atomization energy at 298.15 K (kcal/mol): -1655.412040121
Atomization enthalpy at 298.15 K (kcal/mol): -1664.894956129
Atomization free energy at 298.15 K (kcal/mol): -1528.947641315