Molecule SMILES: COC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 4.42622, 0.95722, 0.85474
Dipole moment mu (Debye): 2.6007
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1340.3465
Zero-point vibrational energy (Hartree): 0.133146
Internal energy at 0 K (Hartree): -458.916479
Internal energy at 298.15 K (Hartree): -458.907713
Enthalpy at 298.15 K (Hartree): -458.906769
Free energy at 298.15 K (Hartree): -458.950484
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1656.5773243341
Atomization energy at 298.15 K (kcal/mol): -1666.185742142
Atomization enthalpy at 298.15 K (kcal/mol): -1675.66865815
Atomization free energy at 298.15 K (kcal/mol): -1541.51978413