Molecule SMILES: CC1CC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.8749, 1.22989, 0.90794
Dipole moment mu (Debye): 3.5561
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1275.7591
Zero-point vibrational energy (Hartree): 0.134541
Internal energy at 0 K (Hartree): -384.703935
Internal energy at 298.15 K (Hartree): -384.695186
Enthalpy at 298.15 K (Hartree): -384.694242
Free energy at 298.15 K (Hartree): -384.737791
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1796.5557569641
Atomization energy at 298.15 K (kcal/mol): -1806.176097443
Atomization enthalpy at 298.15 K (kcal/mol): -1815.659013451
Atomization free energy at 298.15 K (kcal/mol): -1681.9167652631