Molecule SMILES: CCN=COC1COC1
Rotational constants A, B, C (GHz): 5.49395, 0.61032, 0.59274
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1926.6648
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -440.250939
Internal energy at 298.15 K (Hartree): -440.241165
Enthalpy at 298.15 K (Hartree): -440.240221
Free energy at 298.15 K (Hartree): -440.287652
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1853.8404260651
Atomization energy at 298.15 K (kcal/mol): -1865.481973033
Atomization enthalpy at 298.15 K (kcal/mol): -1876.743877056
Atomization free energy at 298.15 K (kcal/mol): -1720.373654328