Molecule SMILES: CC(C)CC(=O)CC#C
Rotational constants A, B, C (GHz): 2.44791, 0.90367, 0.76161
Dipole moment mu (Debye): 2.0448
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1594.4963
Zero-point vibrational energy (Hartree): 0.178111
Internal energy at 0 K (Hartree): -387.086124
Internal energy at 298.15 K (Hartree): -387.075235
Enthalpy at 298.15 K (Hartree): -387.074291
Free energy at 298.15 K (Hartree): -387.123321
Heat capacity at 298.15 K (cal/mol K): 39.066
Atomization energy at 0 K (kcal/mol): -2035.697554337
Atomization energy at 298.15 K (kcal/mol): -2047.5292365321
Atomization enthalpy at 298.15 K (kcal/mol): -2059.38413656
Atomization free energy at 298.15 K (kcal/mol): -1896.413146661