Molecule SMILES: CN1CC2OC(=N)C=C12
Rotational constants A, B, C (GHz): 4.04863, 1.25369, 1.03093
Dipole moment mu (Debye): 4.3005
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1150.1546
Zero-point vibrational energy (Hartree): 0.137171
Internal energy at 0 K (Hartree): -417.981728
Internal energy at 298.15 K (Hartree): -417.974047
Enthalpy at 298.15 K (Hartree): -417.973102
Free energy at 298.15 K (Hartree): -418.013914
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1673.322401999
Atomization energy at 298.15 K (kcal/mol): -1683.611667072
Atomization enthalpy at 298.15 K (kcal/mol): -1693.093955571
Atomization free energy at 298.15 K (kcal/mol): -1557.01925643