Molecule SMILES: OCCC1CCOC1=N
Rotational constants A, B, C (GHz): 3.37561, 0.93598, 0.76904
Dipole moment mu (Debye): 3.0837
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1472.5272
Zero-point vibrational energy (Hartree): 0.172044
Internal energy at 0 K (Hartree): -440.304694
Internal energy at 298.15 K (Hartree): -440.295524
Enthalpy at 298.15 K (Hartree): -440.29458
Free energy at 298.15 K (Hartree): -440.339304
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1887.5721723601
Atomization energy at 298.15 K (kcal/mol): -1899.592734764
Atomization enthalpy at 298.15 K (kcal/mol): -1910.854638787
Atomization free energy at 298.15 K (kcal/mol): -1752.7857491961