Molecule SMILES: CCCOC=NCC#N
Rotational constants A, B, C (GHz): 3.08443, 0.67959, 0.58885
Dipole moment mu (Debye): 2.2681
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1899.3596
Zero-point vibrational energy (Hartree): 0.157446
Internal energy at 0 K (Hartree): -419.218797
Internal energy at 298.15 K (Hartree): -419.208473
Enthalpy at 298.15 K (Hartree): -419.207529
Free energy at 298.15 K (Hartree): -419.255884
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1821.742713206
Atomization energy at 298.15 K (kcal/mol): -1832.15057748
Atomization enthalpy at 298.15 K (kcal/mol): -1842.819485498
Atomization free energy at 298.15 K (kcal/mol): -1695.144027474