Molecule SMILES: Cn1cnc2c1n[nH]c2
Rotational constants A, B, C (GHz): 3.383, 1.74257, 1.15853
Dipole moment mu (Debye): 1.6844
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 992.8185
Zero-point vibrational energy (Hartree): 0.116825
Internal energy at 0 K (Hartree): -413.01308
Internal energy at 298.15 K (Hartree): -413.005994
Enthalpy at 298.15 K (Hartree): -413.00505
Free energy at 298.15 K (Hartree): -413.044834
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1532.463574242
Atomization energy at 298.15 K (kcal/mol): -1541.348474173
Atomization enthalpy at 298.15 K (kcal/mol): -1549.645398171
Atomization free energy at 298.15 K (kcal/mol): -1428.900116391