Molecule SMILES: OC1CC=CC(O)C1O
Rotational constants A, B, C (GHz): 2.43043, 1.53419, 1.11067
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1117.133
Zero-point vibrational energy (Hartree): 0.159764
Internal energy at 0 K (Hartree): -460.169381
Internal energy at 298.15 K (Hartree): -460.160511
Enthalpy at 298.15 K (Hartree): -460.159567
Free energy at 298.15 K (Hartree): -460.202753
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1814.9329855381
Atomization energy at 298.15 K (kcal/mol): -1826.2532478981
Atomization enthalpy at 298.15 K (kcal/mol): -1836.922155916
Atomization free energy at 298.15 K (kcal/mol): -1686.107270365