Molecule SMILES: CC#CCOCCC#N
Rotational constants A, B, C (GHz): 10.08664, 0.43992, 0.42602
Dipole moment mu (Debye): 4.3853
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 2459.1389
Zero-point vibrational energy (Hartree): 0.144641
Internal energy at 0 K (Hartree): -401.927746
Internal energy at 298.15 K (Hartree): -401.916902
Enthalpy at 298.15 K (Hartree): -401.915958
Free energy at 298.15 K (Hartree): -401.9666
Heat capacity at 298.15 K (cal/mol K): 35.264
Atomization energy at 0 K (kcal/mol): -1788.0523825051
Atomization energy at 298.15 K (kcal/mol): -1797.246016864
Atomization enthalpy at 298.15 K (kcal/mol): -1807.321928877
Atomization free energy at 298.15 K (kcal/mol): -1669.5560929811