Molecule SMILES: CCOC1(C)CN=CO1
Rotational constants A, B, C (GHz): 2.8658, 1.15415, 1.04497
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1269.0917
Zero-point vibrational energy (Hartree): 0.169884
Internal energy at 0 K (Hartree): -440.308418
Internal energy at 298.15 K (Hartree): -440.299105
Enthalpy at 298.15 K (Hartree): -440.298161
Free energy at 298.15 K (Hartree): -440.342963
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1889.9090158761
Atomization energy at 298.15 K (kcal/mol): -1901.8398444931
Atomization enthalpy at 298.15 K (kcal/mol): -1913.101748516
Atomization free energy at 298.15 K (kcal/mol): -1755.081804627