Molecule SMILES: CC1C(=O)C2CC12C#C
Rotational constants A, B, C (GHz): 2.75371, 1.28829, 1.10887
Dipole moment mu (Debye): 2.6324
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1149.8767
Zero-point vibrational energy (Hartree): 0.133836
Internal energy at 0 K (Hartree): -384.653171
Internal energy at 298.15 K (Hartree): -384.644512
Enthalpy at 298.15 K (Hartree): -384.643568
Free energy at 298.15 K (Hartree): -384.68633
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1764.700890088
Atomization energy at 298.15 K (kcal/mol): -1774.377706377
Atomization enthalpy at 298.15 K (kcal/mol): -1783.860622385
Atomization free energy at 298.15 K (kcal/mol): -1649.624524614