Molecule SMILES: C1C(=CC(=O)CN1)CO
Rotational constants A, B, C (GHz): 2.63361, 1.21637, 0.85775
Dipole moment mu (Debye): 5.0112
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1309.5642
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -439.098827
Internal energy at 298.15 K (Hartree): -439.090068
Enthalpy at 298.15 K (Hartree): -439.089124
Free energy at 298.15 K (Hartree): -439.132677
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1758.7313969711
Atomization energy at 298.15 K (kcal/mol): -1769.232760086
Atomization enthalpy at 298.15 K (kcal/mol): -1779.3086720991
Atomization free energy at 298.15 K (kcal/mol): -1636.839028739