Molecule SMILES: O=CC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 2.68448, 0.82481, 0.65151
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1609.3133
Zero-point vibrational energy (Hartree): 0.084431
Internal energy at 0 K (Hartree): -382.196886
Internal energy at 298.15 K (Hartree): -382.187375
Enthalpy at 298.15 K (Hartree): -382.186431
Free energy at 298.15 K (Hartree): -382.232253
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1479.0631858511
Atomization energy at 298.15 K (kcal/mol): -1484.651153496
Atomization enthalpy at 298.15 K (kcal/mol): -1491.762085484
Atomization free energy at 298.15 K (kcal/mol): -1392.1142837931