Molecule SMILES: C1CC1NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.87733, 0.93209, 0.78601
Dipole moment mu (Debye): 1.6615
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1438.522
Zero-point vibrational energy (Hartree): 0.148343
Internal energy at 0 K (Hartree): -435.298156
Internal energy at 298.15 K (Hartree): -435.288937
Enthalpy at 298.15 K (Hartree): -435.287993
Free energy at 298.15 K (Hartree): -435.332938
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1722.937028593
Atomization energy at 298.15 K (kcal/mol): -1733.149110059
Atomization enthalpy at 298.15 K (kcal/mol): -1743.225022072
Atomization free energy at 298.15 K (kcal/mol): -1601.269308583