Molecule SMILES: CC1(CCC2CO2)CO1
Rotational constants A, B, C (GHz): 4.20522, 0.72057, 0.69199
Dipole moment mu (Debye): 0.2124
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 1689.1539
Zero-point vibrational energy (Hartree): 0.18044
Internal energy at 0 K (Hartree): -424.18752
Internal energy at 298.15 K (Hartree): -424.177836
Enthalpy at 298.15 K (Hartree): -424.176892
Free energy at 298.15 K (Hartree): -424.223179
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1962.6486041381
Atomization energy at 298.15 K (kcal/mol): -1975.2358071691
Atomization enthalpy at 298.15 K (kcal/mol): -1987.0907071971
Atomization free energy at 298.15 K (kcal/mol): -1822.1430639481