Molecule SMILES: COCC#CC(C)CO
Rotational constants A, B, C (GHz): 4.39171, 0.51444, 0.47274
Dipole moment mu (Debye): 1.4665
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 2338.9962
Zero-point vibrational energy (Hartree): 0.17902
Internal energy at 0 K (Hartree): -424.179471
Internal energy at 298.15 K (Hartree): -424.167918
Enthalpy at 298.15 K (Hartree): -424.166974
Free energy at 298.15 K (Hartree): -424.218492
Heat capacity at 298.15 K (cal/mol K): 39.038
Atomization energy at 0 K (kcal/mol): -1957.597784197
Atomization energy at 298.15 K (kcal/mol): -1969.0121729071
Atomization enthalpy at 298.15 K (kcal/mol): -1980.867072935
Atomization free energy at 298.15 K (kcal/mol): -1819.2019292651