Molecule SMILES: CCC#CC1C(C)C1O
Rotational constants A, B, C (GHz): 2.72119, 0.83961, 0.81497
Dipole moment mu (Debye): 1.5363
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1593.2022
Zero-point vibrational energy (Hartree): 0.18008
Internal energy at 0 K (Hartree): -387.056796
Internal energy at 298.15 K (Hartree): -387.046016
Enthalpy at 298.15 K (Hartree): -387.045072
Free energy at 298.15 K (Hartree): -387.093929
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -2017.2939703851
Atomization energy at 298.15 K (kcal/mol): -2029.1940510611
Atomization enthalpy at 298.15 K (kcal/mol): -2041.048951089
Atomization free energy at 298.15 K (kcal/mol): -1877.9694021331