Molecule SMILES: C1C=C(C(=O)CN1)CO
Rotational constants A, B, C (GHz): 2.5254, 1.37708, 0.91837
Dipole moment mu (Debye): 2.3434
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1242.6109
Zero-point vibrational energy (Hartree): 0.148254
Internal energy at 0 K (Hartree): -439.099283
Internal energy at 298.15 K (Hartree): -439.090562
Enthalpy at 298.15 K (Hartree): -439.089618
Free energy at 298.15 K (Hartree): -439.132928
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1759.0175410751
Atomization energy at 298.15 K (kcal/mol): -1769.542749532
Atomization enthalpy at 298.15 K (kcal/mol): -1779.618661545
Atomization free energy at 298.15 K (kcal/mol): -1636.9965334981