Molecule SMILES: CC1OCOC=NC1C
Rotational constants A, B, C (GHz): 2.36306, 1.63904, 1.16421
Dipole moment mu (Debye): 1.5328
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1119.0411
Zero-point vibrational energy (Hartree): 0.171536
Internal energy at 0 K (Hartree): -440.293373
Internal energy at 298.15 K (Hartree): -440.284572
Enthalpy at 298.15 K (Hartree): -440.283628
Free energy at 298.15 K (Hartree): -440.326727
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1880.468142971
Atomization energy at 298.15 K (kcal/mol): -1892.720256196
Atomization enthalpy at 298.15 K (kcal/mol): -1903.982160219
Atomization free energy at 298.15 K (kcal/mol): -1744.8935685031