Molecule SMILES: CCC1(O)C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.08802, 1.33671, 1.12738
Dipole moment mu (Debye): 1.2015
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1272.3837
Zero-point vibrational energy (Hartree): 0.201821
Internal energy at 0 K (Hartree): -425.41552
Internal energy at 298.15 K (Hartree): -425.40425
Enthalpy at 298.15 K (Hartree): -425.403306
Free energy at 298.15 K (Hartree): -425.451024
Heat capacity at 298.15 K (cal/mol K): 41.95
Atomization energy at 0 K (kcal/mol): -2105.3780362241
Atomization energy at 298.15 K (kcal/mol): -2118.747115469
Atomization enthalpy at 298.15 K (kcal/mol): -2131.788007507
Atomization free energy at 298.15 K (kcal/mol): -1951.404270367