Molecule SMILES: CCC(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.46929, 1.23181, 0.97851
Dipole moment mu (Debye): 1.2873
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1233.6964
Zero-point vibrational energy (Hartree): 0.173705
Internal energy at 0 K (Hartree): -348.974066
Internal energy at 298.15 K (Hartree): -348.96396
Enthalpy at 298.15 K (Hartree): -348.963016
Free energy at 298.15 K (Hartree): -349.008863
Heat capacity at 298.15 K (cal/mol K): 36.661
Atomization energy at 0 K (kcal/mol): -1869.228201763
Atomization energy at 298.15 K (kcal/mol): -1880.6620432521
Atomization enthalpy at 298.15 K (kcal/mol): -1891.924574784
Atomization free energy at 298.15 K (kcal/mol): -1737.5648908921