Molecule SMILES: CCC(C#C)C(C)O
Rotational constants A, B, C (GHz): 2.60438, 1.48004, 1.18843
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1133.6703
Zero-point vibrational energy (Hartree): 0.174059
Internal energy at 0 K (Hartree): -348.980822
Internal energy at 298.15 K (Hartree): -348.970914
Enthalpy at 298.15 K (Hartree): -348.96997
Free energy at 298.15 K (Hartree): -349.015109
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1873.467652567
Atomization energy at 298.15 K (kcal/mol): -1885.0257408381
Atomization enthalpy at 298.15 K (kcal/mol): -1896.28827237
Atomization free energy at 298.15 K (kcal/mol): -1741.4843121061