Molecule SMILES: C1C=C(CC(=O)O1)CO
Rotational constants A, B, C (GHz): 3.54421, 1.04271, 0.81782
Dipole moment mu (Debye): 4.7183
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1336.7088
Zero-point vibrational energy (Hartree): 0.135294
Internal energy at 0 K (Hartree): -458.998156
Internal energy at 298.15 K (Hartree): -458.989211
Enthalpy at 298.15 K (Hartree): -458.988267
Free energy at 298.15 K (Hartree): -459.033961
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1707.8303769271
Atomization energy at 298.15 K (kcal/mol): -1717.3264706241
Atomization enthalpy at 298.15 K (kcal/mol): -1726.8093866321
Atomization free energy at 298.15 K (kcal/mol): -1593.902352923