Molecule SMILES: c1n[nH]c2n1nnn2
Rotational constants A, B, C (GHz): 5.94156, 2.37038, 1.6944
Dipole moment mu (Debye): 4.4321
Isotropic polarizability alpha (Bohr^3): 52.61
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 657.6001
Zero-point vibrational energy (Hartree): 0.064126
Internal energy at 0 K (Hartree): -405.777157
Internal energy at 298.15 K (Hartree): -405.772088
Enthalpy at 298.15 K (Hartree): -405.771144
Free energy at 298.15 K (Hartree): -405.806252
Heat capacity at 298.15 K (cal/mol K): 18.991
Atomization energy at 0 K (kcal/mol): -991.402096609
Atomization energy at 298.15 K (kcal/mol): -997.108035946
Atomization enthalpy at 298.15 K (kcal/mol): -1002.440607428
Atomization free energy at 298.15 K (kcal/mol): -921.422920438