Molecule SMILES: CC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 5.5419, 1.84966, 1.40223
Dipole moment mu (Debye): 0.6907
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 831.5653
Zero-point vibrational energy (Hartree): 0.113594
Internal energy at 0 K (Hartree): -357.951284
Internal energy at 298.15 K (Hartree): -357.9435
Enthalpy at 298.15 K (Hartree): -357.942555
Free energy at 298.15 K (Hartree): -357.984165
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1313.310448555
Atomization energy at 298.15 K (kcal/mol): -1320.867539442
Atomization enthalpy at 298.15 K (kcal/mol): -1328.572094944
Atomization free energy at 298.15 K (kcal/mol): -1222.075032518