Molecule SMILES: COC12CC1OC=NC2
Rotational constants A, B, C (GHz): 2.87946, 1.43247, 1.2647
Dipole moment mu (Debye): 1.5826
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1061.5641
Zero-point vibrational energy (Hartree): 0.14797
Internal energy at 0 K (Hartree): -439.062901
Internal energy at 298.15 K (Hartree): -439.054726
Enthalpy at 298.15 K (Hartree): -439.053782
Free energy at 298.15 K (Hartree): -439.095841
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1736.1875086371
Atomization energy at 298.15 K (kcal/mol): -1747.055337008
Atomization enthalpy at 298.15 K (kcal/mol): -1757.131249021
Atomization free energy at 298.15 K (kcal/mol): -1613.724107215