Molecule SMILES: C1C=C(NC(=O)O1)CO
Rotational constants A, B, C (GHz): 2.83331, 1.27141, 0.91592
Dipole moment mu (Debye): 5.0835
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1218.877
Zero-point vibrational energy (Hartree): 0.125385
Internal energy at 0 K (Hartree): -475.067414
Internal energy at 298.15 K (Hartree): -475.059138
Enthalpy at 298.15 K (Hartree): -475.058194
Free energy at 298.15 K (Hartree): -475.100879
Heat capacity at 298.15 K (cal/mol K): 30.251
Atomization energy at 0 K (kcal/mol): -1602.6862239051
Atomization energy at 298.15 K (kcal/mol): -1611.7129408701
Atomization enthalpy at 298.15 K (kcal/mol): -1620.6028608731
Atomization free energy at 298.15 K (kcal/mol): -1493.667202808