Molecule SMILES: Cc1cccc(c1N)C
Rotational constants A, B, C (GHz): 2.26834, 1.75124, 1.0015
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1204.7182
Zero-point vibrational energy (Hartree): 0.172342
Internal energy at 0 K (Hartree): -366.095368
Internal energy at 298.15 K (Hartree): -366.086541
Enthalpy at 298.15 K (Hartree): -366.085597
Free energy at 298.15 K (Hartree): -366.128101
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -2029.5699289521
Atomization energy at 298.15 K (kcal/mol): -2041.8069819611
Atomization enthalpy at 298.15 K (kcal/mol): -2053.068885984
Atomization free energy at 298.15 K (kcal/mol): -1894.1177187391