Molecule SMILES: CCC(O)(C#C)C(C)O
Rotational constants A, B, C (GHz): 1.79704, 1.41343, 1.18819
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1234.5596
Zero-point vibrational energy (Hartree): 0.177975
Internal energy at 0 K (Hartree): -424.193698
Internal energy at 298.15 K (Hartree): -424.182551
Enthalpy at 298.15 K (Hartree): -424.181607
Free energy at 298.15 K (Hartree): -424.22927
Heat capacity at 298.15 K (cal/mol K): 41.37
Atomization energy at 0 K (kcal/mol): -1966.5253547401
Atomization energy at 298.15 K (kcal/mol): -1978.194512104
Atomization enthalpy at 298.15 K (kcal/mol): -1990.049412132
Atomization free energy at 298.15 K (kcal/mol): -1825.965221267