Molecule SMILES: Cn1cnnn1
Rotational constants A, B, C (GHz): 9.84085, 3.80249, 2.79136
Dipole moment mu (Debye): 5.7041
Isotropic polarizability alpha (Bohr^3): 43.54
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 448.3989
Zero-point vibrational energy (Hartree): 0.074633
Internal energy at 0 K (Hartree): -297.510804
Internal energy at 298.15 K (Hartree): -297.505584
Enthalpy at 298.15 K (Hartree): -297.50464
Free energy at 298.15 K (Hartree): -297.5407
Heat capacity at 298.15 K (cal/mol K): 16.822
Atomization energy at 0 K (kcal/mol): -929.167636516
Atomization energy at 298.15 K (kcal/mol): -934.778821994
Atomization enthalpy at 298.15 K (kcal/mol): -940.112648494
Atomization free energy at 298.15 K (kcal/mol): -865.19058393