Molecule SMILES: CN(C)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.33604, 1.67881, 1.16379
Dipole moment mu (Debye): 0.9904
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1026.4237
Zero-point vibrational energy (Hartree): 0.141879
Internal energy at 0 K (Hartree): -397.213709
Internal energy at 298.15 K (Hartree): -397.204487
Enthalpy at 298.15 K (Hartree): -397.203543
Free energy at 298.15 K (Hartree): -397.248208
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1573.793827018
Atomization energy at 298.15 K (kcal/mol): -1583.114845704
Atomization enthalpy at 298.15 K (kcal/mol): -1592.598389221
Atomization free energy at 298.15 K (kcal/mol): -1461.075640366