Molecule SMILES: CNc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.68392, 1.21765, 1.03923
Dipole moment mu (Debye): 0.8689
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.1616
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1096.6561
Zero-point vibrational energy (Hartree): 0.130996
Internal energy at 0 K (Hartree): -379.939887
Internal energy at 298.15 K (Hartree): -379.931549
Enthalpy at 298.15 K (Hartree): -379.930605
Free energy at 298.15 K (Hartree): -379.972288
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1550.914848878
Atomization energy at 298.15 K (kcal/mol): -1559.902660285
Atomization enthalpy at 298.15 K (kcal/mol): -1568.793207797
Atomization free energy at 298.15 K (kcal/mol): -1443.873736149