Molecule SMILES: c1cc(oc1)N
Rotational constants A, B, C (GHz): 9.03471, 3.7, 2.63327
Dipole moment mu (Debye): 1.5774
Isotropic polarizability alpha (Bohr^3): 48.3
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 472.7151
Zero-point vibrational energy (Hartree): 0.086472
Internal energy at 0 K (Hartree): -285.313612
Internal energy at 298.15 K (Hartree): -285.308395
Enthalpy at 298.15 K (Hartree): -285.307451
Free energy at 298.15 K (Hartree): -285.341898
Heat capacity at 298.15 K (cal/mol K): 19.374
Atomization energy at 0 K (kcal/mol): -1114.907162971
Atomization energy at 298.15 K (kcal/mol): -1121.410038738
Atomization enthalpy at 298.15 K (kcal/mol): -1127.336861243
Atomization free energy at 298.15 K (kcal/mol): -1043.902637094