Molecule SMILES: COC=NC1CN2CC12
Rotational constants A, B, C (GHz): 4.18063, 0.86601, 0.78178
Dipole moment mu (Debye): 3.3429
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1489.7958
Zero-point vibrational energy (Hartree): 0.158897
Internal energy at 0 K (Hartree): -419.143233
Internal energy at 298.15 K (Hartree): -419.134278
Enthalpy at 298.15 K (Hartree): -419.133333
Free energy at 298.15 K (Hartree): -419.178034
Heat capacity at 298.15 K (cal/mol K): 32.033
Atomization energy at 0 K (kcal/mol): -1774.32562313
Atomization energy at 298.15 K (kcal/mol): -1785.5925472251
Atomization enthalpy at 298.15 K (kcal/mol): -1796.260827734
Atomization free energy at 298.15 K (kcal/mol): -1646.2924518241