Molecule SMILES: CNc1nccc(n1)O
Rotational constants A, B, C (GHz): 3.78344, 1.19719, 0.91493
Dipole moment mu (Debye): 1.6498
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1229.4082
Zero-point vibrational energy (Hartree): 0.126707
Internal energy at 0 K (Hartree): -434.147038
Internal energy at 298.15 K (Hartree): -434.138843
Enthalpy at 298.15 K (Hartree): -434.137898
Free energy at 298.15 K (Hartree): -434.180349
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1628.451743445
Atomization energy at 298.15 K (kcal/mol): -1637.5292886391
Atomization enthalpy at 298.15 K (kcal/mol): -1646.418581133
Atomization free energy at 298.15 K (kcal/mol): -1519.231919468