Molecule SMILES: CC(O)C1(CCC1)C#C
Rotational constants A, B, C (GHz): 1.94003, 1.49519, 1.2124
Dipole moment mu (Debye): 1.2629
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1187.0763
Zero-point vibrational energy (Hartree): 0.18039
Internal energy at 0 K (Hartree): -387.049763
Internal energy at 298.15 K (Hartree): -387.039912
Enthalpy at 298.15 K (Hartree): -387.038968
Free energy at 298.15 K (Hartree): -387.083977
Heat capacity at 298.15 K (cal/mol K): 37.676
Atomization energy at 0 K (kcal/mol): -2012.880699588
Atomization energy at 298.15 K (kcal/mol): -2025.363736125
Atomization enthalpy at 298.15 K (kcal/mol): -2037.218636153
Atomization free energy at 298.15 K (kcal/mol): -1871.724432565