Molecule SMILES: CC1C(=O)CC=C1C#C
Rotational constants A, B, C (GHz): 3.1627, 1.2492, 0.93985
Dipole moment mu (Debye): 2.1687
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1215.8374
Zero-point vibrational energy (Hartree): 0.134053
Internal energy at 0 K (Hartree): -384.699451
Internal energy at 298.15 K (Hartree): -384.690653
Enthalpy at 298.15 K (Hartree): -384.689708
Free energy at 298.15 K (Hartree): -384.733204
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1793.7420066081
Atomization energy at 298.15 K (kcal/mol): -1803.331599146
Atomization enthalpy at 298.15 K (kcal/mol): -1812.813887645
Atomization free energy at 298.15 K (kcal/mol): -1679.03838148