Molecule SMILES: CCC#CC(O)COC
Rotational constants A, B, C (GHz): 1.90833, 0.82498, 0.61854
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1883.6664
Zero-point vibrational energy (Hartree): 0.178975
Internal energy at 0 K (Hartree): -424.184512
Internal energy at 298.15 K (Hartree): -424.172925
Enthalpy at 298.15 K (Hartree): -424.17198
Free energy at 298.15 K (Hartree): -424.223635
Heat capacity at 298.15 K (cal/mol K): 39.149
Atomization energy at 0 K (kcal/mol): -1960.7610570661
Atomization energy at 298.15 K (kcal/mol): -1972.1541104701
Atomization enthalpy at 298.15 K (kcal/mol): -1984.0083829891
Atomization free energy at 298.15 K (kcal/mol): -1822.4292080521