Molecule SMILES: CC1CC(=O)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.78973, 1.32136, 0.99934
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1252.2556
Zero-point vibrational energy (Hartree): 0.182878
Internal energy at 0 K (Hartree): -387.126176
Internal energy at 298.15 K (Hartree): -387.117508
Enthalpy at 298.15 K (Hartree): -387.116564
Free energy at 298.15 K (Hartree): -387.159378
Heat capacity at 298.15 K (cal/mol K): 33.797
Atomization energy at 0 K (kcal/mol): -2060.830544805
Atomization energy at 298.15 K (kcal/mol): -2074.055924489
Atomization enthalpy at 298.15 K (kcal/mol): -2085.910824517
Atomization free energy at 298.15 K (kcal/mol): -1919.039238674