Molecule SMILES: C1C=C(C(=O)O1)CO
Rotational constants A, B, C (GHz): 3.59725, 1.71385, 1.17785
Dipole moment mu (Debye): 3.717
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 950.9952
Zero-point vibrational energy (Hartree): 0.107277
Internal energy at 0 K (Hartree): -419.71915
Internal energy at 298.15 K (Hartree): -419.711768
Enthalpy at 298.15 K (Hartree): -419.710824
Free energy at 298.15 K (Hartree): -419.75125
Heat capacity at 298.15 K (cal/mol K): 26.229
Atomization energy at 0 K (kcal/mol): -1436.9422717351
Atomization energy at 298.15 K (kcal/mol): -1444.752876258
Atomization enthalpy at 298.15 K (kcal/mol): -1452.45743176
Atomization free energy at 298.15 K (kcal/mol): -1343.1874070631