Molecule SMILES: COc1ccccc1N
Rotational constants A, B, C (GHz): 2.57594, 1.55953, 0.97841
Dipole moment mu (Debye): 1.6156
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1188.2205
Zero-point vibrational energy (Hartree): 0.149598
Internal energy at 0 K (Hartree): -402.0087
Internal energy at 298.15 K (Hartree): -402.000443
Enthalpy at 298.15 K (Hartree): -401.999499
Free energy at 298.15 K (Hartree): -402.041296
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1838.851746091
Atomization energy at 298.15 K (kcal/mol): -1849.6687462331
Atomization enthalpy at 298.15 K (kcal/mol): -1859.744658246
Atomization free energy at 298.15 K (kcal/mol): -1716.4285052451