Molecule SMILES: Cc1ccc(cc1)NC
Rotational constants A, B, C (GHz): 4.73976, 0.96129, 0.80904
Dipole moment mu (Debye): 1.5077
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1454.6287
Zero-point vibrational energy (Hartree): 0.172206
Internal energy at 0 K (Hartree): -366.083376
Internal energy at 298.15 K (Hartree): -366.074244
Enthalpy at 298.15 K (Hartree): -366.0733
Free energy at 298.15 K (Hartree): -366.117862
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -2022.044841024
Atomization energy at 298.15 K (kcal/mol): -2034.0905037881
Atomization enthalpy at 298.15 K (kcal/mol): -2045.352407811
Atomization free energy at 298.15 K (kcal/mol): -1887.692654088