Molecule SMILES: CNc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.28712, 1.85297, 1.26271
Dipole moment mu (Debye): 0.3097
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 952.9441
Zero-point vibrational energy (Hartree): 0.131982
Internal energy at 0 K (Hartree): -379.939492
Internal energy at 298.15 K (Hartree): -379.931645
Enthalpy at 298.15 K (Hartree): -379.930701
Free energy at 298.15 K (Hartree): -379.971645
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1550.666982823
Atomization energy at 298.15 K (kcal/mol): -1559.962901149
Atomization enthalpy at 298.15 K (kcal/mol): -1568.853448661
Atomization free energy at 298.15 K (kcal/mol): -1443.470247862