Molecule SMILES: CC1=CC(=N)OC(N)=C1
Rotational constants A, B, C (GHz): 2.05871, 1.73891, 0.94887
Dipole moment mu (Debye): 4.7048
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1208.2436
Zero-point vibrational energy (Hartree): 0.136455
Internal energy at 0 K (Hartree): -418.058215
Internal energy at 298.15 K (Hartree): -418.049714
Enthalpy at 298.15 K (Hartree): -418.04877
Free energy at 298.15 K (Hartree): -418.09108
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1721.3186828821
Atomization energy at 298.15 K (kcal/mol): -1731.093390575
Atomization enthalpy at 298.15 K (kcal/mol): -1740.576306583
Atomization free energy at 298.15 K (kcal/mol): -1605.441615924