Molecule SMILES: CC1(CC(=O)C1)CC#C
Rotational constants A, B, C (GHz): 3.04571, 1.03683, 0.92499
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1316.186
Zero-point vibrational energy (Hartree): 0.155676
Internal energy at 0 K (Hartree): -385.8714
Internal energy at 298.15 K (Hartree): -385.861945
Enthalpy at 298.15 K (Hartree): -385.861001
Free energy at 298.15 K (Hartree): -385.906051
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1901.2989317351
Atomization energy at 298.15 K (kcal/mol): -1912.2533563481
Atomization enthalpy at 298.15 K (kcal/mol): -1922.922264366
Atomization free energy at 298.15 K (kcal/mol): -1773.7878479171