Molecule SMILES: C1CC1NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.95473, 0.90903, 0.7849
Dipole moment mu (Debye): 2.0706
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1455.4009
Zero-point vibrational energy (Hartree): 0.148407
Internal energy at 0 K (Hartree): -435.288367
Internal energy at 298.15 K (Hartree): -435.279127
Enthalpy at 298.15 K (Hartree): -435.278183
Free energy at 298.15 K (Hartree): -435.323358
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1716.794342992
Atomization energy at 298.15 K (kcal/mol): -1726.993246769
Atomization enthalpy at 298.15 K (kcal/mol): -1737.069158782
Atomization free energy at 298.15 K (kcal/mol): -1595.257772363