Molecule SMILES: CC1(CO)C2CCC12
Rotational constants A, B, C (GHz): 4.1059, 1.4425, 1.37279
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1004.7368
Zero-point vibrational energy (Hartree): 0.176929
Internal energy at 0 K (Hartree): -348.969902
Internal energy at 298.15 K (Hartree): -348.961554
Enthalpy at 298.15 K (Hartree): -348.96061
Free energy at 298.15 K (Hartree): -349.002246
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1866.615254287
Atomization energy at 298.15 K (kcal/mol): -1879.152256598
Atomization enthalpy at 298.15 K (kcal/mol): -1890.41478813
Atomization free energy at 298.15 K (kcal/mol): -1733.412663839