Molecule SMILES: CC#CC(CO)C(C)C
Rotational constants A, B, C (GHz): 1.87335, 1.00923, 0.78001
Dipole moment mu (Debye): 1.5112
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1621.3111
Zero-point vibrational energy (Hartree): 0.202216
Internal energy at 0 K (Hartree): -388.272552
Internal energy at 298.15 K (Hartree): -388.260525
Enthalpy at 298.15 K (Hartree): -388.259581
Free energy at 298.15 K (Hartree): -388.311641
Heat capacity at 298.15 K (cal/mol K): 41.63
Atomization energy at 0 K (kcal/mol): -2152.3401822751
Atomization energy at 298.15 K (kcal/mol): -2165.234864716
Atomization enthalpy at 298.15 K (kcal/mol): -2178.275756754
Atomization free energy at 298.15 K (kcal/mol): -2000.8720598551