Molecule SMILES: Cn1cnc2c1[nH]cn2
Rotational constants A, B, C (GHz): 3.47041, 1.71344, 1.15548
Dipole moment mu (Debye): 7.1654
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 995.4337
Zero-point vibrational energy (Hartree): 0.116201
Internal energy at 0 K (Hartree): -413.023306
Internal energy at 298.15 K (Hartree): -413.01602
Enthalpy at 298.15 K (Hartree): -413.015076
Free energy at 298.15 K (Hartree): -413.05517
Heat capacity at 298.15 K (cal/mol K): 27.048
Atomization energy at 0 K (kcal/mol): -1538.880481276
Atomization energy at 298.15 K (kcal/mol): -1547.6398794071
Atomization enthalpy at 298.15 K (kcal/mol): -1555.936803405
Atomization free energy at 298.15 K (kcal/mol): -1435.386049415