Molecule SMILES: CCCC(=O)C#C
Rotational constants A, B, C (GHz): 6.50743, 1.29884, 1.10468
Dipole moment mu (Debye): 2.6768
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1042.7723
Zero-point vibrational energy (Hartree): 0.122086
Internal energy at 0 K (Hartree): -308.505267
Internal energy at 298.15 K (Hartree): -308.497008
Enthalpy at 298.15 K (Hartree): -308.496064
Free energy at 298.15 K (Hartree): -308.538288
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1479.585900848
Atomization energy at 298.15 K (kcal/mol): -1487.735360231
Atomization enthalpy at 298.15 K (kcal/mol): -1496.033539247
Atomization free energy at 298.15 K (kcal/mol): -1382.6771759421