Molecule SMILES: CCNC1=NC2CC2O1
Rotational constants A, B, C (GHz): 5.29711, 0.89206, 0.82778
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1449.1208
Zero-point vibrational energy (Hartree): 0.160295
Internal energy at 0 K (Hartree): -419.211838
Internal energy at 298.15 K (Hartree): -419.203316
Enthalpy at 298.15 K (Hartree): -419.202372
Free energy at 298.15 K (Hartree): -419.245692
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1817.375878075
Atomization energy at 298.15 K (kcal/mol): -1828.914513567
Atomization enthalpy at 298.15 K (kcal/mol): -1839.583421585
Atomization free energy at 298.15 K (kcal/mol): -1688.748455746