Molecule SMILES: CN=c1cc([nH]nc1)O
Rotational constants A, B, C (GHz): 3.86918, 1.13217, 0.88071
Dipole moment mu (Debye): 2.993
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1265.674
Zero-point vibrational energy (Hartree): 0.125041
Internal energy at 0 K (Hartree): -434.069223
Internal energy at 298.15 K (Hartree): -434.060829
Enthalpy at 298.15 K (Hartree): -434.059885
Free energy at 298.15 K (Hartree): -434.102294
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1579.62213061
Atomization energy at 298.15 K (kcal/mol): -1588.574801513
Atomization enthalpy at 298.15 K (kcal/mol): -1597.464721516
Atomization free energy at 298.15 K (kcal/mol): -1470.251704473