Molecule SMILES: CCC(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.81909, 1.20274, 1.02484
Dipole moment mu (Debye): 2.6991
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1189.7545
Zero-point vibrational energy (Hartree): 0.150318
Internal energy at 0 K (Hartree): -347.792585
Internal energy at 298.15 K (Hartree): -347.782936
Enthalpy at 298.15 K (Hartree): -347.781992
Free energy at 298.15 K (Hartree): -347.82748
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1755.689860848
Atomization energy at 298.15 K (kcal/mol): -1765.6333684621
Atomization enthalpy at 298.15 K (kcal/mol): -1775.709907984
Atomization free energy at 298.15 K (kcal/mol): -1637.459007631