Molecule SMILES: CNc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.23926, 1.86994, 1.2705
Dipole moment mu (Debye): 2.8742
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 948.6135
Zero-point vibrational energy (Hartree): 0.131997
Internal energy at 0 K (Hartree): -379.935599
Internal energy at 298.15 K (Hartree): -379.927678
Enthalpy at 298.15 K (Hartree): -379.926734
Free energy at 298.15 K (Hartree): -379.968181
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1548.224090286
Atomization energy at 298.15 K (kcal/mol): -1557.473572946
Atomization enthalpy at 298.15 K (kcal/mol): -1566.364120458
Atomization free energy at 298.15 K (kcal/mol): -1441.296556686