Molecule SMILES: C1C=C(C(=O)O1)CCO
Rotational constants A, B, C (GHz): 3.4468, 0.98241, 0.81434
Dipole moment mu (Debye): 3.5692
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1376.9392
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -459.009422
Internal energy at 298.15 K (Hartree): -459.000786
Enthalpy at 298.15 K (Hartree): -458.999841
Free energy at 298.15 K (Hartree): -459.043594
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -1714.899893321
Atomization energy at 298.15 K (kcal/mol): -1724.5898872991
Atomization enthalpy at 298.15 K (kcal/mol): -1734.0721757981
Atomization free energy at 298.15 K (kcal/mol): -1599.9471471201