Molecule SMILES: CCC(O)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.25798, 1.32811, 1.03044
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1275.4004
Zero-point vibrational energy (Hartree): 0.179332
Internal energy at 0 K (Hartree): -387.040493
Internal energy at 298.15 K (Hartree): -387.030229
Enthalpy at 298.15 K (Hartree): -387.029285
Free energy at 298.15 K (Hartree): -387.075252
Heat capacity at 298.15 K (cal/mol K): 38.792
Atomization energy at 0 K (kcal/mol): -2007.0636911581
Atomization energy at 298.15 K (kcal/mol): -2019.287566478
Atomization enthalpy at 298.15 K (kcal/mol): -2031.142466506
Atomization free energy at 298.15 K (kcal/mol): -1866.24941654