Molecule SMILES: COCC1CCOC1=N
Rotational constants A, B, C (GHz): 3.08878, 1.11676, 0.86685
Dipole moment mu (Debye): 2.666
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1349.2955
Zero-point vibrational energy (Hartree): 0.171544
Internal energy at 0 K (Hartree): -440.292919
Internal energy at 298.15 K (Hartree): -440.283676
Enthalpy at 298.15 K (Hartree): -440.282732
Free energy at 298.15 K (Hartree): -440.328202
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1880.1832538851
Atomization energy at 298.15 K (kcal/mol): -1892.1580081321
Atomization enthalpy at 298.15 K (kcal/mol): -1903.419912155
Atomization free energy at 298.15 K (kcal/mol): -1745.819144278