Molecule SMILES: CCC#CC1(C)CC1O
Rotational constants A, B, C (GHz): 2.77118, 0.82883, 0.71184
Dipole moment mu (Debye): 1.8718
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1699.1359
Zero-point vibrational energy (Hartree): 0.179483
Internal energy at 0 K (Hartree): -387.05725
Internal energy at 298.15 K (Hartree): -387.046392
Enthalpy at 298.15 K (Hartree): -387.045448
Free energy at 298.15 K (Hartree): -387.094971
Heat capacity at 298.15 K (cal/mol K): 38.771
Atomization energy at 0 K (kcal/mol): -2017.5788594711
Atomization energy at 298.15 K (kcal/mol): -2029.4299944451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.284894473
Atomization free energy at 298.15 K (kcal/mol): -1878.6232665111