Molecule SMILES: CC1=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.83321, 1.83555, 1.25071
Dipole moment mu (Debye): 0.466
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 916.511
Zero-point vibrational energy (Hartree): 0.108181
Internal energy at 0 K (Hartree): -378.790076
Internal energy at 298.15 K (Hartree): -378.782735
Enthalpy at 298.15 K (Hartree): -378.78179
Free energy at 298.15 K (Hartree): -378.821799
Heat capacity at 298.15 K (cal/mol K): 26.778
Atomization energy at 0 K (kcal/mol): -1457.249717993
Atomization energy at 298.15 K (kcal/mol): -1465.086050385
Atomization enthalpy at 298.15 K (kcal/mol): -1472.789978378
Atomization free energy at 298.15 K (kcal/mol): -1363.1541159341