Molecule SMILES: CCOC=NC1CC1
Rotational constants A, B, C (GHz): 10.61176, 0.68431, 0.68322
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1712.8795
Zero-point vibrational energy (Hartree): 0.163732
Internal energy at 0 K (Hartree): -365.047521
Internal energy at 298.15 K (Hartree): -365.038385
Enthalpy at 298.15 K (Hartree): -365.037441
Free energy at 298.15 K (Hartree): -365.082487
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1766.7177040141
Atomization energy at 298.15 K (kcal/mol): -1777.87104898
Atomization enthalpy at 298.15 K (kcal/mol): -1788.540584507
Atomization free energy at 298.15 K (kcal/mol): -1641.537816131