Molecule SMILES: CCC1(O)CC(O)C1C
Rotational constants A, B, C (GHz): 2.11338, 1.27993, 1.18027
Dipole moment mu (Debye): 1.9785
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1254.2694
Zero-point vibrational energy (Hartree): 0.203355
Internal energy at 0 K (Hartree): -425.421143
Internal energy at 298.15 K (Hartree): -425.410655
Enthalpy at 298.15 K (Hartree): -425.409711
Free energy at 298.15 K (Hartree): -425.455727
Heat capacity at 298.15 K (cal/mol K): 39.961
Atomization energy at 0 K (kcal/mol): -2108.906519331
Atomization energy at 298.15 K (kcal/mol): -2122.7663106141
Atomization enthalpy at 298.15 K (kcal/mol): -2135.807202652
Atomization free energy at 298.15 K (kcal/mol): -1954.3554451941