Molecule SMILES: C1C=CCOC(=O)CO1
Rotational constants A, B, C (GHz): 2.44035, 1.666, 1.12
Dipole moment mu (Debye): 4.4906
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1069.4289
Zero-point vibrational energy (Hartree): 0.136849
Internal energy at 0 K (Hartree): -458.958567
Internal energy at 298.15 K (Hartree): -458.950539
Enthalpy at 298.15 K (Hartree): -458.949594
Free energy at 298.15 K (Hartree): -458.991969
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1682.9879231261
Atomization energy at 298.15 K (kcal/mol): -1693.059442576
Atomization enthalpy at 298.15 K (kcal/mol): -1702.541731075
Atomization free energy at 298.15 K (kcal/mol): -1567.551994995