Molecule SMILES: Cc1cc(on1)NC
Rotational constants A, B, C (GHz): 7.0221, 1.25648, 1.08399
Dipole moment mu (Debye): 3.719
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1092.1019
Zero-point vibrational energy (Hartree): 0.130465
Internal energy at 0 K (Hartree): -379.923553
Internal energy at 298.15 K (Hartree): -379.915365
Enthalpy at 298.15 K (Hartree): -379.914421
Free energy at 298.15 K (Hartree): -379.956256
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1540.6651168721
Atomization energy at 298.15 K (kcal/mol): -1549.7470546291
Atomization enthalpy at 298.15 K (kcal/mol): -1558.637602141
Atomization free energy at 298.15 K (kcal/mol): -1433.813511861