Molecule SMILES: C1CC1(CCCO)CO
Rotational constants A, B, C (GHz): 2.55468, 0.79262, 0.6811
Dipole moment mu (Debye): 0.2948
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1732.2726
Zero-point vibrational energy (Hartree): 0.203906
Internal energy at 0 K (Hartree): -425.402629
Internal energy at 298.15 K (Hartree): -425.391705
Enthalpy at 298.15 K (Hartree): -425.390761
Free energy at 298.15 K (Hartree): -425.439776
Heat capacity at 298.15 K (cal/mol K): 39.226
Atomization energy at 0 K (kcal/mol): -2097.2888177051
Atomization energy at 298.15 K (kcal/mol): -2110.875015064
Atomization enthalpy at 298.15 K (kcal/mol): -2123.915907102
Atomization free energy at 298.15 K (kcal/mol): -1944.346049135