Molecule SMILES: C1CC(=O)NC(=C1)CO
Rotational constants A, B, C (GHz): 2.63167, 1.26418, 0.89997
Dipole moment mu (Debye): 3.832
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1273.977
Zero-point vibrational energy (Hartree): 0.149222
Internal energy at 0 K (Hartree): -439.136883
Internal energy at 298.15 K (Hartree): -439.12842
Enthalpy at 298.15 K (Hartree): -439.127476
Free energy at 298.15 K (Hartree): -439.170276
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1782.6118794751
Atomization energy at 298.15 K (kcal/mol): -1793.2989852541
Atomization enthalpy at 298.15 K (kcal/mol): -1803.374897267
Atomization free energy at 298.15 K (kcal/mol): -1660.43273963