Molecule SMILES: COC1COC(C)=NC1
Rotational constants A, B, C (GHz): 4.32556, 0.9645, 0.83109
Dipole moment mu (Debye): 2.1409
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1421.0862
Zero-point vibrational energy (Hartree): 0.170579
Internal energy at 0 K (Hartree): -440.295936
Internal energy at 298.15 K (Hartree): -440.286511
Enthalpy at 298.15 K (Hartree): -440.285567
Free energy at 298.15 K (Hartree): -440.330531
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1882.0764485381
Atomization energy at 298.15 K (kcal/mol): -1893.9369961471
Atomization enthalpy at 298.15 K (kcal/mol): -1905.19890017
Atomization free energy at 298.15 K (kcal/mol): -1747.280612739