Molecule SMILES: CCOC=NC1COC1
Rotational constants A, B, C (GHz): 7.90432, 0.53218, 0.52354
Dipole moment mu (Debye): 4.5855
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 2137.069
Zero-point vibrational energy (Hartree): 0.169191
Internal energy at 0 K (Hartree): -440.256137
Internal energy at 298.15 K (Hartree): -440.246222
Enthalpy at 298.15 K (Hartree): -440.245278
Free energy at 298.15 K (Hartree): -440.292906
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1857.1022178471
Atomization energy at 298.15 K (kcal/mol): -1868.655286046
Atomization enthalpy at 298.15 K (kcal/mol): -1879.917190069
Atomization free energy at 298.15 K (kcal/mol): -1723.6705866141