Molecule SMILES: CCC1C(CO)C1C#C
Rotational constants A, B, C (GHz): 2.20492, 1.1869, 0.93659
Dipole moment mu (Debye): 1.7122
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1360.565
Zero-point vibrational energy (Hartree): 0.180513
Internal energy at 0 K (Hartree): -387.044355
Internal energy at 298.15 K (Hartree): -387.034039
Enthalpy at 298.15 K (Hartree): -387.033094
Free energy at 298.15 K (Hartree): -387.079941
Heat capacity at 298.15 K (cal/mol K): 37.918
Atomization energy at 0 K (kcal/mol): -2009.487130916
Atomization energy at 298.15 K (kcal/mol): -2021.6783757681
Atomization enthalpy at 298.15 K (kcal/mol): -2033.532648287
Atomization free energy at 298.15 K (kcal/mol): -1869.1918062411