Molecule SMILES: CNc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.22324, 1.91458, 1.29325
Dipole moment mu (Debye): 0.6633
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 938.7661
Zero-point vibrational energy (Hartree): 0.131395
Internal energy at 0 K (Hartree): -379.936756
Internal energy at 298.15 K (Hartree): -379.928513
Enthalpy at 298.15 K (Hartree): -379.927569
Free energy at 298.15 K (Hartree): -379.969683
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1548.950118199
Atomization energy at 298.15 K (kcal/mol): -1557.997542961
Atomization enthalpy at 298.15 K (kcal/mol): -1566.888090473
Atomization free energy at 298.15 K (kcal/mol): -1442.239075204