Molecule SMILES: CC1C(CO)CC1C#C
Rotational constants A, B, C (GHz): 2.08672, 1.2345, 1.0966
Dipole moment mu (Debye): 1.018
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1266.5807
Zero-point vibrational energy (Hartree): 0.180727
Internal energy at 0 K (Hartree): -387.042262
Internal energy at 298.15 K (Hartree): -387.032287
Enthalpy at 298.15 K (Hartree): -387.031343
Free energy at 298.15 K (Hartree): -387.076963
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -2008.173754579
Atomization energy at 298.15 K (kcal/mol): -2020.5789800001
Atomization enthalpy at 298.15 K (kcal/mol): -2032.433880028
Atomization free energy at 298.15 K (kcal/mol): -1867.323084439