Molecule SMILES: CC1CC(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.40451, 1.50125, 1.12479
Dipole moment mu (Debye): 3.3864
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1169.7033
Zero-point vibrational energy (Hartree): 0.182381
Internal energy at 0 K (Hartree): -387.126832
Internal energy at 298.15 K (Hartree): -387.118006
Enthalpy at 298.15 K (Hartree): -387.117062
Free energy at 298.15 K (Hartree): -387.159859
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -2061.242190709
Atomization energy at 298.15 K (kcal/mol): -2074.368423971
Atomization enthalpy at 298.15 K (kcal/mol): -2086.223323999
Atomization free energy at 298.15 K (kcal/mol): -1919.341070503