Molecule SMILES: C1CNc2c1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.30723, 1.51946, 1.05959
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1073.5979
Zero-point vibrational energy (Hartree): 0.128321
Internal energy at 0 K (Hartree): -434.077572
Internal energy at 298.15 K (Hartree): -434.070127
Enthalpy at 298.15 K (Hartree): -434.069183
Free energy at 298.15 K (Hartree): -434.109332
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1584.861203251
Atomization energy at 298.15 K (kcal/mol): -1594.4093801951
Atomization enthalpy at 298.15 K (kcal/mol): -1603.299300198
Atomization free energy at 298.15 K (kcal/mol): -1474.668112815