Molecule SMILES: OCC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.20106, 1.15599, 0.90829
Dipole moment mu (Debye): 1.8911
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1249.2691
Zero-point vibrational energy (Hartree): 0.134703
Internal energy at 0 K (Hartree): -458.974876
Internal energy at 298.15 K (Hartree): -458.965967
Enthalpy at 298.15 K (Hartree): -458.965023
Free energy at 298.15 K (Hartree): -459.008994
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1693.2219674071
Atomization energy at 298.15 K (kcal/mol): -1702.740651428
Atomization enthalpy at 298.15 K (kcal/mol): -1712.223567436
Atomization free energy at 298.15 K (kcal/mol): -1578.23533572