Molecule SMILES: CC(=Nc1nnon1)N
Rotational constants A, B, C (GHz): 4.80058, 1.04492, 0.87247
Dipole moment mu (Debye): 6.2551
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1239.5172
Zero-point vibrational energy (Hartree): 0.099836
Internal energy at 0 K (Hartree): -466.146205
Internal energy at 298.15 K (Hartree): -466.137702
Enthalpy at 298.15 K (Hartree): -466.136758
Free energy at 298.15 K (Hartree): -466.180817
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1330.72068576
Atomization energy at 298.15 K (kcal/mol): -1337.826597676
Atomization enthalpy at 298.15 K (kcal/mol): -1345.530525669
Atomization free energy at 298.15 K (kcal/mol): -1235.071998926