Molecule SMILES: Cc1cccc(c1)NC
Rotational constants A, B, C (GHz): 3.51891, 1.09168, 0.84387
Dipole moment mu (Debye): 1.6007
Isotropic polarizability alpha (Bohr^3): 93.23
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1400.8302
Zero-point vibrational energy (Hartree): 0.172213
Internal energy at 0 K (Hartree): -366.084163
Internal energy at 298.15 K (Hartree): -366.075042
Enthalpy at 298.15 K (Hartree): -366.074098
Free energy at 298.15 K (Hartree): -366.118573
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -2022.538690607
Atomization energy at 298.15 K (kcal/mol): -2034.59125597
Atomization enthalpy at 298.15 K (kcal/mol): -2045.853159993
Atomization free energy at 298.15 K (kcal/mol): -1888.138812987