Molecule SMILES: C1CNc2c(n[nH]n2)N1
Rotational constants A, B, C (GHz): 3.53303, 1.637, 1.15963
Dipole moment mu (Debye): 2.0834
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1001.9952
Zero-point vibrational energy (Hartree): 0.129524
Internal energy at 0 K (Hartree): -430.243715
Internal energy at 298.15 K (Hartree): -430.236633
Enthalpy at 298.15 K (Hartree): -430.235689
Free energy at 298.15 K (Hartree): -430.275147
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1528.242321199
Atomization energy at 298.15 K (kcal/mol): -1538.017656401
Atomization enthalpy at 298.15 K (kcal/mol): -1546.907576404
Atomization free energy at 298.15 K (kcal/mol): -1417.483217645