Molecule SMILES: COC12CCC1(O)C2C
Rotational constants A, B, C (GHz): 2.16883, 1.55914, 1.17038
Dipole moment mu (Debye): 2.0654
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1169.4593
Zero-point vibrational energy (Hartree): 0.179835
Internal energy at 0 K (Hartree): -424.182584
Internal energy at 298.15 K (Hartree): -424.172439
Enthalpy at 298.15 K (Hartree): -424.171495
Free energy at 298.15 K (Hartree): -424.217639
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1959.5512197141
Atomization energy at 298.15 K (kcal/mol): -1971.849141096
Atomization enthalpy at 298.15 K (kcal/mol): -1983.704041124
Atomization free energy at 298.15 K (kcal/mol): -1818.666664088