Molecule SMILES: C1C=C(CO1)CO
Rotational constants A, B, C (GHz): 6.61015, 1.76666, 1.43141
Dipole moment mu (Debye): 2.4493
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 822.0886
Zero-point vibrational energy (Hartree): 0.124847
Internal energy at 0 K (Hartree): -345.645388
Internal energy at 298.15 K (Hartree): -345.638165
Enthalpy at 298.15 K (Hartree): -345.637221
Free energy at 298.15 K (Hartree): -345.677115
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1430.8372366741
Atomization energy at 298.15 K (kcal/mol): -1439.6361678721
Atomization enthalpy at 298.15 K (kcal/mol): -1447.934346888
Atomization free energy at 298.15 K (kcal/mol): -1332.86049145