Molecule SMILES: Cc1[nH]c2cn[nH]c2n1
Rotational constants A, B, C (GHz): 5.41265, 1.28165, 1.04301
Dipole moment mu (Debye): 3.3928
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1089.8371
Zero-point vibrational energy (Hartree): 0.11644
Internal energy at 0 K (Hartree): -413.027186
Internal energy at 298.15 K (Hartree): -413.019915
Enthalpy at 298.15 K (Hartree): -413.018971
Free energy at 298.15 K (Hartree): -413.05905
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1541.315216196
Atomization energy at 298.15 K (kcal/mol): -1550.0840269621
Atomization enthalpy at 298.15 K (kcal/mol): -1558.38095096
Atomization free energy at 298.15 K (kcal/mol): -1437.820784335