Molecule SMILES: CC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 5.66431, 1.60045, 1.2576
Dipole moment mu (Debye): 4.6597
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 924.2162
Zero-point vibrational energy (Hartree): 0.108256
Internal energy at 0 K (Hartree): -378.751594
Internal energy at 298.15 K (Hartree): -378.744591
Enthalpy at 298.15 K (Hartree): -378.743646
Free energy at 298.15 K (Hartree): -378.783217
Heat capacity at 298.15 K (cal/mol K): 25.562
Atomization energy at 0 K (kcal/mol): -1433.1019166551
Atomization energy at 298.15 K (kcal/mol): -1441.150347089
Atomization enthalpy at 298.15 K (kcal/mol): -1448.854275082
Atomization free energy at 298.15 K (kcal/mol): -1338.943563696