Molecule SMILES: CC#CC1(O)CC1C
Rotational constants A, B, C (GHz): 3.03615, 1.29551, 1.04231
Dipole moment mu (Debye): 1.5625
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1204.1769
Zero-point vibrational energy (Hartree): 0.150732
Internal energy at 0 K (Hartree): -347.768915
Internal energy at 298.15 K (Hartree): -347.759288
Enthalpy at 298.15 K (Hartree): -347.758344
Free energy at 298.15 K (Hartree): -347.804529
Heat capacity at 298.15 K (cal/mol K): 34.026
Atomization energy at 0 K (kcal/mol): -1740.836722818
Atomization energy at 298.15 K (kcal/mol): -1750.7940356301
Atomization enthalpy at 298.15 K (kcal/mol): -1760.870575152
Atomization free energy at 298.15 K (kcal/mol): -1623.057048572