Molecule SMILES: CC1C(=O)C2CCC12O
Rotational constants A, B, C (GHz): 2.12621, 1.64426, 1.30784
Dipole moment mu (Debye): 3.1927
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1075.1353
Zero-point vibrational energy (Hartree): 0.157414
Internal energy at 0 K (Hartree): -423.020751
Internal energy at 298.15 K (Hartree): -423.011768
Enthalpy at 298.15 K (Hartree): -423.010823
Free energy at 298.15 K (Hartree): -423.054536
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1858.3421756311
Atomization energy at 298.15 K (kcal/mol): -1869.5921569831
Atomization enthalpy at 298.15 K (kcal/mol): -1880.260437492
Atomization free energy at 298.15 K (kcal/mol): -1730.031645347