Molecule SMILES: CN=C1CCN1C(=O)N
Rotational constants A, B, C (GHz): 2.20368, 1.57313, 0.93679
Dipole moment mu (Debye): 4.5512
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1231.5601
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -435.2975
Internal energy at 298.15 K (Hartree): -435.288098
Enthalpy at 298.15 K (Hartree): -435.287154
Free energy at 298.15 K (Hartree): -435.332316
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1722.525382689
Atomization energy at 298.15 K (kcal/mol): -1732.622630008
Atomization enthalpy at 298.15 K (kcal/mol): -1742.698542021
Atomization free energy at 298.15 K (kcal/mol): -1600.878997985