Molecule SMILES: C#CC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.36234, 1.80665, 1.34644
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 897.7851
Zero-point vibrational energy (Hartree): 0.10469
Internal energy at 0 K (Hartree): -382.448813
Internal energy at 298.15 K (Hartree): -382.441248
Enthalpy at 298.15 K (Hartree): -382.440303
Free energy at 298.15 K (Hartree): -382.480883
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1403.979223965
Atomization energy at 298.15 K (kcal/mol): -1411.67562185
Atomization enthalpy at 298.15 K (kcal/mol): -1419.379549843
Atomization free energy at 298.15 K (kcal/mol): -1310.461557695