Molecule SMILES: CC1C(O)CC11CCC1
Rotational constants A, B, C (GHz): 3.12773, 1.15698, 1.00933
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1289.6305
Zero-point vibrational energy (Hartree): 0.205432
Internal energy at 0 K (Hartree): -388.270599
Internal energy at 298.15 K (Hartree): -388.261204
Enthalpy at 298.15 K (Hartree): -388.26026
Free energy at 298.15 K (Hartree): -388.304457
Heat capacity at 298.15 K (cal/mol K): 36.414
Atomization energy at 0 K (kcal/mol): -2151.1146571981
Atomization energy at 298.15 K (kcal/mol): -2165.6609433271
Atomization enthalpy at 298.15 K (kcal/mol): -2178.701835365
Atomization free energy at 298.15 K (kcal/mol): -1996.364035199