Molecule SMILES: CC1CC(CO)C2CC12
Rotational constants A, B, C (GHz): 2.78393, 1.14927, 0.92292
Dipole moment mu (Debye): 1.1536
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1356.9812
Zero-point vibrational energy (Hartree): 0.206873
Internal energy at 0 K (Hartree): -388.292911
Internal energy at 298.15 K (Hartree): -388.283743
Enthalpy at 298.15 K (Hartree): -388.282799
Free energy at 298.15 K (Hartree): -388.326604
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -2165.1156380061
Atomization energy at 298.15 K (kcal/mol): -2179.8043686781
Atomization enthalpy at 298.15 K (kcal/mol): -2192.845260716
Atomization free energy at 298.15 K (kcal/mol): -2010.261477022