Molecule SMILES: N=C1CC=CNC(=O)O1
Rotational constants A, B, C (GHz): 2.40464, 1.79299, 1.11978
Dipole moment mu (Debye): 3.9357
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1037.4523
Zero-point vibrational energy (Hartree): 0.11435
Internal energy at 0 K (Hartree): -453.996325
Internal energy at 298.15 K (Hartree): -453.98874
Enthalpy at 298.15 K (Hartree): -453.987796
Free energy at 298.15 K (Hartree): -454.02893
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1546.148918023
Atomization energy at 298.15 K (kcal/mol): -1554.7206909631
Atomization enthalpy at 298.15 K (kcal/mol): -1563.017614961
Atomization free energy at 298.15 K (kcal/mol): -1443.223636825