Molecule SMILES: C1C(=CNC(=O)O1)CO
Rotational constants A, B, C (GHz): 4.53086, 0.98957, 0.83177
Dipole moment mu (Debye): 5.2386
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1310.5376
Zero-point vibrational energy (Hartree): 0.124866
Internal energy at 0 K (Hartree): -475.062777
Internal energy at 298.15 K (Hartree): -475.054188
Enthalpy at 298.15 K (Hartree): -475.053243
Free energy at 298.15 K (Hartree): -475.09675
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1599.776464672
Atomization energy at 298.15 K (kcal/mol): -1608.6067713201
Atomization enthalpy at 298.15 K (kcal/mol): -1617.4960638141
Atomization free energy at 298.15 K (kcal/mol): -1491.076218147