Molecule SMILES: Cc1cc(no1)NC
Rotational constants A, B, C (GHz): 5.36536, 1.33156, 1.09053
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1082.4706
Zero-point vibrational energy (Hartree): 0.130587
Internal energy at 0 K (Hartree): -379.9223
Internal energy at 298.15 K (Hartree): -379.914128
Enthalpy at 298.15 K (Hartree): -379.913184
Free energy at 298.15 K (Hartree): -379.955345
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1539.878848095
Atomization energy at 298.15 K (kcal/mol): -1548.970825996
Atomization enthalpy at 298.15 K (kcal/mol): -1557.861373508
Atomization free energy at 298.15 K (kcal/mol): -1433.241851162