Molecule SMILES: CNc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 5.34559, 1.34893, 1.09487
Dipole moment mu (Debye): 2.3552
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1038.9116
Zero-point vibrational energy (Hartree): 0.120085
Internal energy at 0 K (Hartree): -395.990515
Internal energy at 298.15 K (Hartree): -395.982501
Enthalpy at 298.15 K (Hartree): -395.981557
Free energy at 298.15 K (Hartree): -396.022909
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1434.080203186
Atomization energy at 298.15 K (kcal/mol): -1442.382147256
Atomization enthalpy at 298.15 K (kcal/mol): -1450.679698763
Atomization free energy at 298.15 K (kcal/mol): -1333.412071861