Molecule SMILES: CC1(O)CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.13173, 1.46934, 1.34472
Dipole moment mu (Debye): 1.9396
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1133.7669
Zero-point vibrational energy (Hartree): 0.179118
Internal energy at 0 K (Hartree): -387.051072
Internal energy at 298.15 K (Hartree): -387.041064
Enthalpy at 298.15 K (Hartree): -387.04012
Free energy at 298.15 K (Hartree): -387.084818
Heat capacity at 298.15 K (cal/mol K): 39.044
Atomization energy at 0 K (kcal/mol): -2013.702108869
Atomization energy at 298.15 K (kcal/mol): -2026.086626493
Atomization enthalpy at 298.15 K (kcal/mol): -2037.941526521
Atomization free energy at 298.15 K (kcal/mol): -1872.252167634