Molecule SMILES: COC1COC1=NC
Rotational constants A, B, C (GHz): 3.0904, 1.64465, 1.13807
Dipole moment mu (Debye): 1.2102
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1061.2581
Zero-point vibrational energy (Hartree): 0.140791
Internal energy at 0 K (Hartree): -400.975402
Internal energy at 298.15 K (Hartree): -400.966643
Enthalpy at 298.15 K (Hartree): -400.965699
Free energy at 298.15 K (Hartree): -401.009356
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1585.129149594
Atomization energy at 298.15 K (kcal/mol): -1594.741332456
Atomization enthalpy at 298.15 K (kcal/mol): -1604.224875973
Atomization free energy at 298.15 K (kcal/mol): -1472.4291607031