Molecule SMILES: CC#CC(C)C1CC1O
Rotational constants A, B, C (GHz): 3.17892, 0.8076, 0.69673
Dipole moment mu (Debye): 1.4393
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1685.9825
Zero-point vibrational energy (Hartree): 0.179663
Internal energy at 0 K (Hartree): -387.051653
Internal energy at 298.15 K (Hartree): -387.040756
Enthalpy at 298.15 K (Hartree): -387.039812
Free energy at 298.15 K (Hartree): -387.089613
Heat capacity at 298.15 K (cal/mol K): 38.432
Atomization energy at 0 K (kcal/mol): -2014.0666915981
Atomization energy at 298.15 K (kcal/mol): -2025.8933537211
Atomization enthalpy at 298.15 K (kcal/mol): -2037.748253749
Atomization free energy at 298.15 K (kcal/mol): -1875.2610732891