Molecule SMILES: CC(C)C(C#C)C(C)O
Rotational constants A, B, C (GHz): 1.92004, 1.32094, 0.9482
Dipole moment mu (Debye): 1.0832
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1381.7027
Zero-point vibrational energy (Hartree): 0.201907
Internal energy at 0 K (Hartree): -388.268186
Internal energy at 298.15 K (Hartree): -388.256873
Enthalpy at 298.15 K (Hartree): -388.255929
Free energy at 298.15 K (Hartree): -388.30463
Heat capacity at 298.15 K (cal/mol K): 41.928
Atomization energy at 0 K (kcal/mol): -2149.6004779811
Atomization energy at 298.15 K (kcal/mol): -2162.9432018481
Atomization enthalpy at 298.15 K (kcal/mol): -2175.984093886
Atomization free energy at 298.15 K (kcal/mol): -1996.472594256