Molecule SMILES: CCC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 2.79968, 0.85876, 0.72413
Dipole moment mu (Debye): 1.8092
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1624.7458
Zero-point vibrational energy (Hartree): 0.179821
Internal energy at 0 K (Hartree): -387.038894
Internal energy at 298.15 K (Hartree): -387.028611
Enthalpy at 298.15 K (Hartree): -387.027667
Free energy at 298.15 K (Hartree): -387.074954
Heat capacity at 298.15 K (cal/mol K): 37.133
Atomization energy at 0 K (kcal/mol): -2006.0603042671
Atomization energy at 298.15 K (kcal/mol): -2018.2722569161
Atomization enthalpy at 298.15 K (kcal/mol): -2030.127156944
Atomization free energy at 298.15 K (kcal/mol): -1866.0624188581