Molecule SMILES: Cc1cc(oc1)N
Rotational constants A, B, C (GHz): 7.32966, 1.97888, 1.57631
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 766.5941
Zero-point vibrational energy (Hartree): 0.114088
Internal energy at 0 K (Hartree): -324.608363
Internal energy at 298.15 K (Hartree): -324.601467
Enthalpy at 298.15 K (Hartree): -324.600523
Free energy at 298.15 K (Hartree): -324.638872
Heat capacity at 298.15 K (cal/mol K): 25.418
Atomization energy at 0 K (kcal/mol): -1395.675397368
Atomization energy at 298.15 K (kcal/mol): -1403.790971265
Atomization enthalpy at 298.15 K (kcal/mol): -1411.496154276
Atomization free energy at 298.15 K (kcal/mol): -1303.567743821