Molecule SMILES: CNc1cccc(n1)O
Rotational constants A, B, C (GHz): 3.55527, 1.17594, 0.88979
Dipole moment mu (Debye): 2.453
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1272.8996
Zero-point vibrational energy (Hartree): 0.13816
Internal energy at 0 K (Hartree): -418.085102
Internal energy at 298.15 K (Hartree): -418.076902
Enthalpy at 298.15 K (Hartree): -418.075958
Free energy at 298.15 K (Hartree): -418.117905
Heat capacity at 298.15 K (cal/mol K): 31.14
Atomization energy at 0 K (kcal/mol): -1738.1905173651
Atomization energy at 298.15 K (kcal/mol): -1748.1541052671
Atomization enthalpy at 298.15 K (kcal/mol): -1757.637021275
Atomization free energy at 298.15 K (kcal/mol): -1622.2745448491