Molecule SMILES: CC#CCCOC=N
Rotational constants A, B, C (GHz): 13.35494, 0.58462, 0.56603
Dipole moment mu (Debye): 3.6463
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1908.4385
Zero-point vibrational energy (Hartree): 0.13969
Internal energy at 0 K (Hartree): -363.836865
Internal energy at 298.15 K (Hartree): -363.826829
Enthalpy at 298.15 K (Hartree): -363.825885
Free energy at 298.15 K (Hartree): -363.875912
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1634.871788024
Atomization energy at 298.15 K (kcal/mol): -1643.683269402
Atomization enthalpy at 298.15 K (kcal/mol): -1653.166812919
Atomization free energy at 298.15 K (kcal/mol): -1525.6237261421