Molecule SMILES: C1CC(C1)(C2(CC2)O)O
Rotational constants A, B, C (GHz): 2.81078, 1.36823, 1.18276
Dipole moment mu (Debye): 0.1104
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1148.914
Zero-point vibrational energy (Hartree): 0.179909
Internal energy at 0 K (Hartree): -424.193947
Internal energy at 298.15 K (Hartree): -424.184069
Enthalpy at 298.15 K (Hartree): -424.183125
Free energy at 298.15 K (Hartree): -424.229496
Heat capacity at 298.15 K (cal/mol K): 37.031
Atomization energy at 0 K (kcal/mol): -1966.681604481
Atomization energy at 298.15 K (kcal/mol): -1979.147070766
Atomization enthalpy at 298.15 K (kcal/mol): -1991.001970794
Atomization free energy at 298.15 K (kcal/mol): -1826.107038301