Molecule SMILES: C1C=C(CNC1=O)CO
Rotational constants A, B, C (GHz): 4.27494, 0.9518, 0.78978
Dipole moment mu (Debye): 5.0678
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1392.6491
Zero-point vibrational energy (Hartree): 0.148245
Internal energy at 0 K (Hartree): -439.125889
Internal energy at 298.15 K (Hartree): -439.116813
Enthalpy at 298.15 K (Hartree): -439.115869
Free energy at 298.15 K (Hartree): -439.160887
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1775.713045529
Atomization energy at 298.15 K (kcal/mol): -1786.015488291
Atomization enthalpy at 298.15 K (kcal/mol): -1796.091400304
Atomization free energy at 298.15 K (kcal/mol): -1654.5410576291