Molecule SMILES: COC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 3.72706, 1.29712, 1.01748
Dipole moment mu (Debye): 2.6181
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1156.7674
Zero-point vibrational energy (Hartree): 0.137564
Internal energy at 0 K (Hartree): -417.992602
Internal energy at 298.15 K (Hartree): -417.984706
Enthalpy at 298.15 K (Hartree): -417.983762
Free energy at 298.15 K (Hartree): -418.02577
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1680.145934865
Atomization energy at 298.15 K (kcal/mol): -1690.300285503
Atomization enthalpy at 298.15 K (kcal/mol): -1699.783201511
Atomization free energy at 298.15 K (kcal/mol): -1564.459003134