Molecule SMILES: CC1=NC=COC1=N
Rotational constants A, B, C (GHz): 3.29944, 2.42291, 1.40902
Dipole moment mu (Debye): 1.9896
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 833.9172
Zero-point vibrational energy (Hartree): 0.108137
Internal energy at 0 K (Hartree): -378.750221
Internal energy at 298.15 K (Hartree): -378.743378
Enthalpy at 298.15 K (Hartree): -378.742434
Free energy at 298.15 K (Hartree): -378.78126
Heat capacity at 298.15 K (cal/mol K): 25.639
Atomization energy at 0 K (kcal/mol): -1432.240346798
Atomization energy at 298.15 K (kcal/mol): -1440.389178672
Atomization enthalpy at 298.15 K (kcal/mol): -1448.093734174
Atomization free energy at 298.15 K (kcal/mol): -1337.715528583