Molecule SMILES: Cn1c(c(cn1)CO)N
Rotational constants A, B, C (GHz): 3.0328, 1.30158, 0.95282
Dipole moment mu (Debye): 2.4974
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1221.8486
Zero-point vibrational energy (Hartree): 0.149134
Internal energy at 0 K (Hartree): -435.28036
Internal energy at 298.15 K (Hartree): -435.271169
Enthalpy at 298.15 K (Hartree): -435.270225
Free energy at 298.15 K (Hartree): -435.314479
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1711.769878429
Atomization energy at 298.15 K (kcal/mol): -1721.999530147
Atomization enthalpy at 298.15 K (kcal/mol): -1732.07544216
Atomization free energy at 298.15 K (kcal/mol): -1589.686119952