Molecule SMILES: COC1C2CN2C1=NC
Rotational constants A, B, C (GHz): 2.06525, 1.64527, 1.01927
Dipole moment mu (Debye): 3.7045
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1210.4964
Zero-point vibrational energy (Hartree): 0.157982
Internal energy at 0 K (Hartree): -419.143025
Internal energy at 298.15 K (Hartree): -419.133835
Enthalpy at 298.15 K (Hartree): -419.132891
Free energy at 298.15 K (Hartree): -419.177287
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1774.1951012581
Atomization energy at 298.15 K (kcal/mol): -1785.314560738
Atomization enthalpy at 298.15 K (kcal/mol): -1795.983468756
Atomization free energy at 298.15 K (kcal/mol): -1645.8237026011