Molecule SMILES: COCCC#CC(C)O
Rotational constants A, B, C (GHz): 5.41756, 0.45506, 0.43714
Dipole moment mu (Debye): 0.9824
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 2529.0867
Zero-point vibrational energy (Hartree): 0.179104
Internal energy at 0 K (Hartree): -424.186894
Internal energy at 298.15 K (Hartree): -424.175404
Enthalpy at 298.15 K (Hartree): -424.17446
Free energy at 298.15 K (Hartree): -424.226311
Heat capacity at 298.15 K (cal/mol K): 39.021
Atomization energy at 0 K (kcal/mol): -1962.2557835041
Atomization energy at 298.15 K (kcal/mol): -1973.7097052811
Atomization enthalpy at 298.15 K (kcal/mol): -1985.564605309
Atomization free energy at 298.15 K (kcal/mol): -1824.1084221361