Molecule SMILES: CCC1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.18478, 0.95118, 0.80841
Dipole moment mu (Debye): 0.7362
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1500.1315
Zero-point vibrational energy (Hartree): 0.205949
Internal energy at 0 K (Hartree): -425.444081
Internal energy at 298.15 K (Hartree): -425.434098
Enthalpy at 298.15 K (Hartree): -425.433154
Free energy at 298.15 K (Hartree): -425.479606
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -2123.3003207731
Atomization energy at 298.15 K (kcal/mol): -2137.4770041011
Atomization enthalpy at 298.15 K (kcal/mol): -2150.5178961391
Atomization free energy at 298.15 K (kcal/mol): -1969.339732605