Molecule SMILES: CC1C=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.81695, 1.45014, 1.01623
Dipole moment mu (Debye): 1.4521
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1151.6904
Zero-point vibrational energy (Hartree): 0.137942
Internal energy at 0 K (Hartree): -418.075441
Internal energy at 298.15 K (Hartree): -418.067382
Enthalpy at 298.15 K (Hartree): -418.066438
Free energy at 298.15 K (Hartree): -418.108473
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1732.1281529161
Atomization energy at 298.15 K (kcal/mol): -1742.1802195871
Atomization enthalpy at 298.15 K (kcal/mol): -1751.663135595
Atomization free energy at 298.15 K (kcal/mol): -1616.3558799611