Molecule SMILES: C1CC1C#CCCO
Rotational constants A, B, C (GHz): 8.2044, 0.64916, 0.62895
Dipole moment mu (Debye): 1.5421
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1770.4159
Zero-point vibrational energy (Hartree): 0.152657
Internal energy at 0 K (Hartree): -347.759925
Internal energy at 298.15 K (Hartree): -347.750664
Enthalpy at 298.15 K (Hartree): -347.74972
Free energy at 298.15 K (Hartree): -347.796036
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1735.195416908
Atomization energy at 298.15 K (kcal/mol): -1745.382398014
Atomization enthalpy at 298.15 K (kcal/mol): -1755.458937536
Atomization free energy at 298.15 K (kcal/mol): -1617.727614635