Molecule SMILES: CCCOC=NCC#C
Rotational constants A, B, C (GHz): 3.00394, 0.67958, 0.58646
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1933.1592
Zero-point vibrational energy (Hartree): 0.167678
Internal energy at 0 K (Hartree): -403.110529
Internal energy at 298.15 K (Hartree): -403.099843
Enthalpy at 298.15 K (Hartree): -403.098899
Free energy at 298.15 K (Hartree): -403.147794
Heat capacity at 298.15 K (cal/mol K): 37.232
Atomization energy at 0 K (kcal/mol): -1902.407740138
Atomization energy at 298.15 K (kcal/mol): -1913.477626407
Atomization enthalpy at 298.15 K (kcal/mol): -1924.73953043
Atomization free energy at 298.15 K (kcal/mol): -1769.543377041