Molecule SMILES: CC1C(O)C1CCC#C
Rotational constants A, B, C (GHz): 3.22894, 0.79012, 0.74928
Dipole moment mu (Debye): 2.2785
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1613.6424
Zero-point vibrational energy (Hartree): 0.17993
Internal energy at 0 K (Hartree): -387.041239
Internal energy at 298.15 K (Hartree): -387.030775
Enthalpy at 298.15 K (Hartree): -387.029831
Free energy at 298.15 K (Hartree): -387.077229
Heat capacity at 298.15 K (cal/mol K): 38.199
Atomization energy at 0 K (kcal/mol): -2007.5318128721
Atomization energy at 298.15 K (kcal/mol): -2019.630186392
Atomization enthalpy at 298.15 K (kcal/mol): -2031.48508642
Atomization free energy at 298.15 K (kcal/mol): -1867.490001833