Molecule SMILES: CC1(C#C)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.65379, 1.11103, 1.08699
Dipole moment mu (Debye): 2.7567
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1168.4338
Zero-point vibrational energy (Hartree): 0.13363
Internal energy at 0 K (Hartree): -384.64699
Internal energy at 298.15 K (Hartree): -384.638432
Enthalpy at 298.15 K (Hartree): -384.637488
Free energy at 298.15 K (Hartree): -384.679893
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1760.8222569591
Atomization energy at 298.15 K (kcal/mol): -1770.5624516571
Atomization enthalpy at 298.15 K (kcal/mol): -1780.045367665
Atomization free energy at 298.15 K (kcal/mol): -1645.5852491811