Molecule SMILES: C#CCOC(=O)CC#N
Rotational constants A, B, C (GHz): 7.42867, 0.65547, 0.60683
Dipole moment mu (Debye): 5.1531
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1696.3486
Zero-point vibrational energy (Hartree): 0.097707
Internal energy at 0 K (Hartree): -436.68735
Internal energy at 298.15 K (Hartree): -436.677883
Enthalpy at 298.15 K (Hartree): -436.676939
Free energy at 298.15 K (Hartree): -436.723875
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1501.211116006
Atomization energy at 298.15 K (kcal/mol): -1507.7139917731
Atomization enthalpy at 298.15 K (kcal/mol): -1515.417919766
Atomization free energy at 298.15 K (kcal/mol): -1407.7392578931