Molecule SMILES: OCC1=CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.29059, 1.30077, 0.86634
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1283.8356
Zero-point vibrational energy (Hartree): 0.134862
Internal energy at 0 K (Hartree): -458.988964
Internal energy at 298.15 K (Hartree): -458.979995
Enthalpy at 298.15 K (Hartree): -458.979051
Free energy at 298.15 K (Hartree): -459.023114
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1702.0623141991
Atomization energy at 298.15 K (kcal/mol): -1711.54334768
Atomization enthalpy at 298.15 K (kcal/mol): -1721.026263688
Atomization free energy at 298.15 K (kcal/mol): -1587.0957628