Molecule SMILES: C1CNc2c1c([nH]n2)O
Rotational constants A, B, C (GHz): 3.28497, 1.53056, 1.06483
Dipole moment mu (Debye): 3.0843
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1068.98
Zero-point vibrational energy (Hartree): 0.127807
Internal energy at 0 K (Hartree): -434.077057
Internal energy at 298.15 K (Hartree): -434.069411
Enthalpy at 298.15 K (Hartree): -434.068467
Free energy at 298.15 K (Hartree): -434.10897
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1584.5380361161
Atomization energy at 298.15 K (kcal/mol): -1593.9600837511
Atomization enthalpy at 298.15 K (kcal/mol): -1602.850003754
Atomization free energy at 298.15 K (kcal/mol): -1474.4409545571