Molecule SMILES: CCC(O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.63167, 0.98312, 0.85517
Dipole moment mu (Debye): 2.0901
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1465.0075
Zero-point vibrational energy (Hartree): 0.179662
Internal energy at 0 K (Hartree): -387.04582
Internal energy at 298.15 K (Hartree): -387.035432
Enthalpy at 298.15 K (Hartree): -387.034488
Free energy at 298.15 K (Hartree): -387.081436
Heat capacity at 298.15 K (cal/mol K): 38.393
Atomization energy at 0 K (kcal/mol): -2010.406431601
Atomization energy at 298.15 K (kcal/mol): -2022.552495805
Atomization enthalpy at 298.15 K (kcal/mol): -2034.407395833
Atomization free energy at 298.15 K (kcal/mol): -1870.129932196