Molecule SMILES: COC12CCC1C(O)C2
Rotational constants A, B, C (GHz): 3.00255, 1.26639, 1.05502
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1213.9724
Zero-point vibrational energy (Hartree): 0.181571
Internal energy at 0 K (Hartree): -424.186973
Internal energy at 298.15 K (Hartree): -424.177831
Enthalpy at 298.15 K (Hartree): -424.176887
Free energy at 298.15 K (Hartree): -424.220763
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -1962.3053567151
Atomization energy at 298.15 K (kcal/mol): -1975.2326696241
Atomization enthalpy at 298.15 K (kcal/mol): -1987.087569652
Atomization free energy at 298.15 K (kcal/mol): -1820.627002204