Molecule SMILES: COCCCC(=O)C#C
Rotational constants A, B, C (GHz): 5.9148, 0.53376, 0.49559
Dipole moment mu (Debye): 3.6786
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 2152.1223
Zero-point vibrational energy (Hartree): 0.155019
Internal energy at 0 K (Hartree): -422.9945
Internal energy at 298.15 K (Hartree): -422.983758
Enthalpy at 298.15 K (Hartree): -422.982814
Free energy at 298.15 K (Hartree): -423.031901
Heat capacity at 298.15 K (cal/mol K): 36.44
Atomization energy at 0 K (kcal/mol): -1841.8694368721
Atomization energy at 298.15 K (kcal/mol): -1852.0156298931
Atomization enthalpy at 298.15 K (kcal/mol): -1862.684537911
Atomization free energy at 298.15 K (kcal/mol): -1715.827979132