Molecule SMILES: CC1=CN=COC1=N
Rotational constants A, B, C (GHz): 3.34599, 2.35422, 1.39369
Dipole moment mu (Debye): 0.7341
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 839.0748
Zero-point vibrational energy (Hartree): 0.108742
Internal energy at 0 K (Hartree): -378.762867
Internal energy at 298.15 K (Hartree): -378.756066
Enthalpy at 298.15 K (Hartree): -378.755122
Free energy at 298.15 K (Hartree): -378.793801
Heat capacity at 298.15 K (cal/mol K): 25.36
Atomization energy at 0 K (kcal/mol): -1440.1758256121
Atomization energy at 298.15 K (kcal/mol): -1448.351012864
Atomization enthalpy at 298.15 K (kcal/mol): -1456.055568366
Atomization free energy at 298.15 K (kcal/mol): -1345.585118952