Molecule SMILES: CC1(O)CCC(C1)C#C
Rotational constants A, B, C (GHz): 3.30888, 1.01852, 0.96095
Dipole moment mu (Debye): 2.0518
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1335.4392
Zero-point vibrational energy (Hartree): 0.181263
Internal energy at 0 K (Hartree): -387.078006
Internal energy at 298.15 K (Hartree): -387.068544
Enthalpy at 298.15 K (Hartree): -387.0676
Free energy at 298.15 K (Hartree): -387.112182
Heat capacity at 298.15 K (cal/mol K): 36.933
Atomization energy at 0 K (kcal/mol): -2030.6034362751
Atomization energy at 298.15 K (kcal/mol): -2043.330573813
Atomization enthalpy at 298.15 K (kcal/mol): -2055.185473841
Atomization free energy at 298.15 K (kcal/mol): -1889.42332391