Molecule SMILES: CC1=NCCN1C(=O)N
Rotational constants A, B, C (GHz): 2.58661, 1.56266, 0.99467
Dipole moment mu (Debye): 3.9482
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1163.6882
Zero-point vibrational energy (Hartree): 0.14897
Internal energy at 0 K (Hartree): -435.332237
Internal energy at 298.15 K (Hartree): -435.323295
Enthalpy at 298.15 K (Hartree): -435.322351
Free energy at 298.15 K (Hartree): -435.36628
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1744.323162822
Atomization energy at 298.15 K (kcal/mol): -1754.709064281
Atomization enthalpy at 298.15 K (kcal/mol): -1764.784976294
Atomization free energy at 298.15 K (kcal/mol): -1622.191713661