Molecule SMILES: CN=CN(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.04029, 1.21884, 0.81698
Dipole moment mu (Debye): 3.7621
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1433.5206
Zero-point vibrational energy (Hartree): 0.158074
Internal energy at 0 K (Hartree): -419.210518
Internal energy at 298.15 K (Hartree): -419.200952
Enthalpy at 298.15 K (Hartree): -419.200008
Free energy at 298.15 K (Hartree): -419.245723
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1816.547566195
Atomization energy at 298.15 K (kcal/mol): -1827.431082291
Atomization enthalpy at 298.15 K (kcal/mol): -1838.099990309
Atomization free energy at 298.15 K (kcal/mol): -1688.767908525