Molecule SMILES: CCC1CC2C(O)C12C
Rotational constants A, B, C (GHz): 2.20537, 1.27468, 1.12368
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1285.0364
Zero-point vibrational energy (Hartree): 0.204641
Internal energy at 0 K (Hartree): -388.268305
Internal energy at 298.15 K (Hartree): -388.258391
Enthalpy at 298.15 K (Hartree): -388.257447
Free energy at 298.15 K (Hartree): -388.302583
Heat capacity at 298.15 K (cal/mol K): 37.779
Atomization energy at 0 K (kcal/mol): -2149.6751515521
Atomization energy at 298.15 K (kcal/mol): -2163.8957605101
Atomization enthalpy at 298.15 K (kcal/mol): -2176.936652548
Atomization free energy at 298.15 K (kcal/mol): -1995.1880833331