Molecule SMILES: CC(O)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.17432, 2.07749, 1.11263
Dipole moment mu (Debye): 0.9529
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1042.9013
Zero-point vibrational energy (Hartree): 0.126583
Internal energy at 0 K (Hartree): -346.532477
Internal energy at 298.15 K (Hartree): -346.523305
Enthalpy at 298.15 K (Hartree): -346.522361
Free energy at 298.15 K (Hartree): -346.56591
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1592.81236979
Atomization energy at 298.15 K (kcal/mol): -1601.278093709
Atomization enthalpy at 298.15 K (kcal/mol): -1610.168641221
Atomization free energy at 298.15 K (kcal/mol): -1487.035060187