Molecule SMILES: CNc1ccc(cc1)O
Rotational constants A, B, C (GHz): 4.82426, 0.96915, 0.81322
Dipole moment mu (Debye): 1.87
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1385.024
Zero-point vibrational energy (Hartree): 0.149178
Internal energy at 0 K (Hartree): -402.009984
Internal energy at 298.15 K (Hartree): -402.00156
Enthalpy at 298.15 K (Hartree): -402.000616
Free energy at 298.15 K (Hartree): -402.042761
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1839.657467647
Atomization energy at 298.15 K (kcal/mol): -1850.369673786
Atomization enthalpy at 298.15 K (kcal/mol): -1860.445585799
Atomization free energy at 298.15 K (kcal/mol): -1717.34780593