Molecule SMILES: COC1CC2CCC1O2
Rotational constants A, B, C (GHz): 3.12553, 1.3153, 1.23497
Dipole moment mu (Debye): 1.5953
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1131.8535
Zero-point vibrational energy (Hartree): 0.185062
Internal energy at 0 K (Hartree): -424.232266
Internal energy at 298.15 K (Hartree): -424.224276
Enthalpy at 298.15 K (Hartree): -424.223332
Free energy at 298.15 K (Hartree): -424.264975
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1990.7271218521
Atomization energy at 298.15 K (kcal/mol): -2004.377325129
Atomization enthalpy at 298.15 K (kcal/mol): -2016.232225157
Atomization free energy at 298.15 K (kcal/mol): -1848.370430112