Molecule SMILES: Cc1ccc(cn1)NC
Rotational constants A, B, C (GHz): 4.75119, 0.99357, 0.832
Dipole moment mu (Debye): 2.9657
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1406.5463
Zero-point vibrational energy (Hartree): 0.160552
Internal energy at 0 K (Hartree): -382.133241
Internal energy at 298.15 K (Hartree): -382.124244
Enthalpy at 298.15 K (Hartree): -382.1233
Free energy at 298.15 K (Hartree): -382.167759
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1904.731405965
Atomization energy at 298.15 K (kcal/mol): -1915.972602191
Atomization enthalpy at 298.15 K (kcal/mol): -1926.641510209
Atomization free energy at 298.15 K (kcal/mol): -1776.776673284