Molecule SMILES: CC1=CC(=N)NC(=O)O1
Rotational constants A, B, C (GHz): 2.07421, 1.84505, 0.98241
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1138.0926
Zero-point vibrational energy (Hartree): 0.113776
Internal energy at 0 K (Hartree): -454.023999
Internal energy at 298.15 K (Hartree): -454.016162
Enthalpy at 298.15 K (Hartree): -454.015218
Free energy at 298.15 K (Hartree): -454.056538
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1563.514602089
Atomization energy at 298.15 K (kcal/mol): -1571.9282427611
Atomization enthalpy at 298.15 K (kcal/mol): -1580.2251667591
Atomization free energy at 298.15 K (kcal/mol): -1460.5479052971