Molecule SMILES: CC(O)(CC#C)C1CC1
Rotational constants A, B, C (GHz): 3.49055, 0.96065, 0.91844
Dipole moment mu (Debye): 1.7266
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1376.4387
Zero-point vibrational energy (Hartree): 0.179057
Internal energy at 0 K (Hartree): -387.042419
Internal energy at 298.15 K (Hartree): -387.032072
Enthalpy at 298.15 K (Hartree): -387.031128
Free energy at 298.15 K (Hartree): -387.077838
Heat capacity at 298.15 K (cal/mol K): 38.932
Atomization energy at 0 K (kcal/mol): -2008.272273492
Atomization energy at 298.15 K (kcal/mol): -2020.4440655651
Atomization enthalpy at 298.15 K (kcal/mol): -2032.298965593
Atomization free energy at 298.15 K (kcal/mol): -1867.872154814