Molecule SMILES: CC(C)C(=O)CCC#C
Rotational constants A, B, C (GHz): 3.98101, 0.67565, 0.64239
Dipole moment mu (Debye): 2.3393
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1821.0549
Zero-point vibrational energy (Hartree): 0.178391
Internal energy at 0 K (Hartree): -387.088151
Internal energy at 298.15 K (Hartree): -387.077089
Enthalpy at 298.15 K (Hartree): -387.076145
Free energy at 298.15 K (Hartree): -387.125593
Heat capacity at 298.15 K (cal/mol K): 39.066
Atomization energy at 0 K (kcal/mol): -2036.96951508
Atomization energy at 298.15 K (kcal/mol): -2048.6926382181
Atomization enthalpy at 298.15 K (kcal/mol): -2060.547538246
Atomization free energy at 298.15 K (kcal/mol): -1897.838847109