Molecule SMILES: CC(CO)CC(C)C#C
Rotational constants A, B, C (GHz): 3.35241, 0.69724, 0.66625
Dipole moment mu (Debye): 1.2363
Isotropic polarizability alpha (Bohr^3): 88.46
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1785.1048
Zero-point vibrational energy (Hartree): 0.202305
Internal energy at 0 K (Hartree): -388.259749
Internal energy at 298.15 K (Hartree): -388.248285
Enthalpy at 298.15 K (Hartree): -388.247341
Free energy at 298.15 K (Hartree): -388.296777
Heat capacity at 298.15 K (cal/mol K): 41.464
Atomization energy at 0 K (kcal/mol): -2144.306184548
Atomization energy at 298.15 K (kcal/mol): -2157.554154556
Atomization enthalpy at 298.15 K (kcal/mol): -2170.595046594
Atomization free energy at 298.15 K (kcal/mol): -1991.544766079