Molecule SMILES: C1CNc2c([nH]nn2)N1
Rotational constants A, B, C (GHz): 3.53408, 1.6221, 1.1546
Dipole moment mu (Debye): 5.2913
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1004.6804
Zero-point vibrational energy (Hartree): 0.129539
Internal energy at 0 K (Hartree): -430.234828
Internal energy at 298.15 K (Hartree): -430.228009
Enthalpy at 298.15 K (Hartree): -430.227065
Free energy at 298.15 K (Hartree): -430.265955
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1522.665648716
Atomization energy at 298.15 K (kcal/mol): -1532.606018785
Atomization enthalpy at 298.15 K (kcal/mol): -1541.495938788
Atomization free energy at 298.15 K (kcal/mol): -1411.7151549171