Molecule SMILES: COC1OC=NCC=C1
Rotational constants A, B, C (GHz): 2.52528, 1.53547, 1.29393
Dipole moment mu (Debye): 2.0586
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1065.2966
Zero-point vibrational energy (Hartree): 0.14803
Internal energy at 0 K (Hartree): -439.07265
Internal energy at 298.15 K (Hartree): -439.064136
Enthalpy at 298.15 K (Hartree): -439.063192
Free energy at 298.15 K (Hartree): -439.106139
Heat capacity at 298.15 K (cal/mol K): 31.12
Atomization energy at 0 K (kcal/mol): -1742.3050938781
Atomization energy at 298.15 K (kcal/mol): -1752.960196698
Atomization enthalpy at 298.15 K (kcal/mol): -1763.036108711
Atomization free energy at 298.15 K (kcal/mol): -1620.186194897