Molecule SMILES: C1CN(C1)c2nnon2
Rotational constants A, B, C (GHz): 5.25222, 1.10103, 0.93562
Dipole moment mu (Debye): 4.4306
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1189.4588
Zero-point vibrational energy (Hartree): 0.113709
Internal energy at 0 K (Hartree): -450.049776
Internal energy at 298.15 K (Hartree): -450.042428
Enthalpy at 298.15 K (Hartree): -450.041484
Free energy at 298.15 K (Hartree): -450.082513
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1418.814791743
Atomization energy at 298.15 K (kcal/mol): -1427.534656807
Atomization enthalpy at 298.15 K (kcal/mol): -1435.8315808051
Atomization free energy at 298.15 K (kcal/mol): -1315.612151567