Molecule SMILES: Cn1cc(nc1CO)N
Rotational constants A, B, C (GHz): 3.07665, 1.1967, 0.91208
Dipole moment mu (Debye): 2.4536
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1274.3287
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -435.297831
Internal energy at 298.15 K (Hartree): -435.28856
Enthalpy at 298.15 K (Hartree): -435.287616
Free energy at 298.15 K (Hartree): -435.331792
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1722.733088168
Atomization energy at 298.15 K (kcal/mol): -1732.912539166
Atomization enthalpy at 298.15 K (kcal/mol): -1742.988451179
Atomization free energy at 298.15 K (kcal/mol): -1600.550183269