Molecule SMILES: CC1=CC(=N)OC(C)=N1
Rotational constants A, B, C (GHz): 2.0248, 1.81284, 0.96791
Dipole moment mu (Debye): 2.2655
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1202.5692
Zero-point vibrational energy (Hartree): 0.135638
Internal energy at 0 K (Hartree): -418.067114
Internal energy at 298.15 K (Hartree): -418.058542
Enthalpy at 298.15 K (Hartree): -418.057598
Free energy at 298.15 K (Hartree): -418.10036
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1726.902885473
Atomization energy at 298.15 K (kcal/mol): -1736.633040027
Atomization enthalpy at 298.15 K (kcal/mol): -1746.115956035
Atomization free energy at 298.15 K (kcal/mol): -1611.2648994441