Molecule SMILES: OC1COC=NC2CC12
Rotational constants A, B, C (GHz): 2.44778, 1.73873, 1.14351
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1059.9978
Zero-point vibrational energy (Hartree): 0.149344
Internal energy at 0 K (Hartree): -439.064289
Internal energy at 298.15 K (Hartree): -439.056427
Enthalpy at 298.15 K (Hartree): -439.055483
Free energy at 298.15 K (Hartree): -439.096696
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1737.058491129
Atomization energy at 298.15 K (kcal/mol): -1748.122729817
Atomization enthalpy at 298.15 K (kcal/mol): -1758.19864183
Atomization free energy at 298.15 K (kcal/mol): -1614.26062741