Molecule SMILES: COC1COC=NC1C
Rotational constants A, B, C (GHz): 2.05308, 1.74289, 1.14075
Dipole moment mu (Debye): 2.9704
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1146.333
Zero-point vibrational energy (Hartree): 0.171095
Internal energy at 0 K (Hartree): -440.287404
Internal energy at 298.15 K (Hartree): -440.278319
Enthalpy at 298.15 K (Hartree): -440.277375
Free energy at 298.15 K (Hartree): -440.32148
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1876.7225417501
Atomization energy at 298.15 K (kcal/mol): -1888.7964424191
Atomization enthalpy at 298.15 K (kcal/mol): -1900.058346442
Atomization free energy at 298.15 K (kcal/mol): -1741.60102878