Molecule SMILES: C1C(=CNC(=O)N1)CO
Rotational constants A, B, C (GHz): 4.41132, 0.98243, 0.81351
Dipole moment mu (Debye): 4.5005
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1343.7334
Zero-point vibrational energy (Hartree): 0.137288
Internal energy at 0 K (Hartree): -455.191342
Internal energy at 298.15 K (Hartree): -455.182343
Enthalpy at 298.15 K (Hartree): -455.181399
Free energy at 298.15 K (Hartree): -455.225997
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1668.1812207621
Atomization energy at 298.15 K (kcal/mol): -1677.6428014641
Atomization enthalpy at 298.15 K (kcal/mol): -1687.1257174721
Atomization free energy at 298.15 K (kcal/mol): -1553.1713712421