Molecule SMILES: CC1(O)CC=C(C1)C#C
Rotational constants A, B, C (GHz): 3.58955, 1.00147, 0.94092
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1316.9245
Zero-point vibrational energy (Hartree): 0.157311
Internal energy at 0 K (Hartree): -385.879848
Internal energy at 298.15 K (Hartree): -385.870696
Enthalpy at 298.15 K (Hartree): -385.869752
Free energy at 298.15 K (Hartree): -385.913436
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -1906.600127767
Atomization energy at 298.15 K (kcal/mol): -1917.744687607
Atomization enthalpy at 298.15 K (kcal/mol): -1928.413595625
Atomization free energy at 298.15 K (kcal/mol): -1778.422001882