Molecule SMILES: CCC1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.5963, 1.67713, 1.48432
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 967.4196
Zero-point vibrational energy (Hartree): 0.150976
Internal energy at 0 K (Hartree): -422.045953
Internal energy at 298.15 K (Hartree): -422.036694
Enthalpy at 298.15 K (Hartree): -422.03575
Free energy at 298.15 K (Hartree): -422.079506
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -1641.3288556341
Atomization energy at 298.15 K (kcal/mol): -1651.51583674
Atomization enthalpy at 298.15 K (kcal/mol): -1661.592376262
Atomization free energy at 298.15 K (kcal/mol): -1521.743837995