Molecule SMILES: OCC1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.81305, 1.29803, 0.99927
Dipole moment mu (Debye): 2.3474
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1169.6462
Zero-point vibrational energy (Hartree): 0.135779
Internal energy at 0 K (Hartree): -458.98405
Internal energy at 298.15 K (Hartree): -458.97543
Enthalpy at 298.15 K (Hartree): -458.974485
Free energy at 298.15 K (Hartree): -459.017653
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -1698.9787349731
Atomization energy at 298.15 K (kcal/mol): -1708.6787690951
Atomization enthalpy at 298.15 K (kcal/mol): -1718.1610575941
Atomization free energy at 298.15 K (kcal/mol): -1583.6689361511