Molecule SMILES: CN=CN1CCOC1=N
Rotational constants A, B, C (GHz): 3.41752, 1.06745, 0.8279
Dipole moment mu (Debye): 2.283
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1379.1027
Zero-point vibrational energy (Hartree): 0.148894
Internal energy at 0 K (Hartree): -435.293765
Internal energy at 298.15 K (Hartree): -435.28497
Enthalpy at 298.15 K (Hartree): -435.284026
Free energy at 298.15 K (Hartree): -435.327812
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1720.181636574
Atomization energy at 298.15 K (kcal/mol): -1730.659781856
Atomization enthalpy at 298.15 K (kcal/mol): -1740.735693869
Atomization free energy at 298.15 K (kcal/mol): -1598.052697449