Molecule SMILES: Cc1c[nH]c2n1ncn2
Rotational constants A, B, C (GHz): 3.28815, 1.81648, 1.17863
Dipole moment mu (Debye): 4.2482
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 981.361
Zero-point vibrational energy (Hartree): 0.116206
Internal energy at 0 K (Hartree): -413.031089
Internal energy at 298.15 K (Hartree): -413.023964
Enthalpy at 298.15 K (Hartree): -413.02302
Free energy at 298.15 K (Hartree): -413.062543
Heat capacity at 298.15 K (cal/mol K): 26.97
Atomization energy at 0 K (kcal/mol): -1543.764383823
Atomization energy at 298.15 K (kcal/mol): -1552.624810903
Atomization enthalpy at 298.15 K (kcal/mol): -1560.921734901
Atomization free energy at 298.15 K (kcal/mol): -1440.012673272