Molecule SMILES: CCCCOC(=N)C#C
Rotational constants A, B, C (GHz): 5.18068, 0.57278, 0.52242
Dipole moment mu (Debye): 0.7921
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 2107.0671
Zero-point vibrational energy (Hartree): 0.168448
Internal energy at 0 K (Hartree): -403.126218
Internal energy at 298.15 K (Hartree): -403.115693
Enthalpy at 298.15 K (Hartree): -403.114749
Free energy at 298.15 K (Hartree): -403.1629
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -1912.2527288391
Atomization energy at 298.15 K (kcal/mol): -1923.4236440571
Atomization enthalpy at 298.15 K (kcal/mol): -1934.68554808
Atomization free energy at 298.15 K (kcal/mol): -1779.022527995