Molecule SMILES: Cc1c(non1)C(=N)N
Rotational constants A, B, C (GHz): 2.68579, 1.56462, 0.99552
Dipole moment mu (Debye): 3.4422
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1118.9076
Zero-point vibrational energy (Hartree): 0.112782
Internal energy at 0 K (Hartree): -450.106791
Internal energy at 298.15 K (Hartree): -450.09843
Enthalpy at 298.15 K (Hartree): -450.097486
Free energy at 298.15 K (Hartree): -450.140043
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1454.592217378
Atomization energy at 298.15 K (kcal/mol): -1462.676415825
Atomization enthalpy at 298.15 K (kcal/mol): -1470.973339823
Atomization free energy at 298.15 K (kcal/mol): -1351.712744337