Molecule SMILES: CCC#CC1OC1C#C
Rotational constants A, B, C (GHz): 3.17598, 0.77297, 0.65058
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1725.9311
Zero-point vibrational energy (Hartree): 0.132549
Internal energy at 0 K (Hartree): -384.604586
Internal energy at 298.15 K (Hartree): -384.59475
Enthalpy at 298.15 K (Hartree): -384.593806
Free energy at 298.15 K (Hartree): -384.641128
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1734.213365323
Atomization energy at 298.15 K (kcal/mol): -1743.151603519
Atomization enthalpy at 298.15 K (kcal/mol): -1752.634519527
Atomization free energy at 298.15 K (kcal/mol): -1621.259862796