Molecule SMILES: CC1C2CCC(CO)C12
Rotational constants A, B, C (GHz): 2.5321, 1.22275, 1.06455
Dipole moment mu (Debye): 1.2104
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1271.1213
Zero-point vibrational energy (Hartree): 0.207143
Internal energy at 0 K (Hartree): -388.287074
Internal energy at 298.15 K (Hartree): -388.277776
Enthalpy at 298.15 K (Hartree): -388.276832
Free energy at 298.15 K (Hartree): -388.320984
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -2161.4528679731
Atomization energy at 298.15 K (kcal/mol): -2176.0600224751
Atomization enthalpy at 298.15 K (kcal/mol): -2189.100914513
Atomization free energy at 298.15 K (kcal/mol): -2006.7348764421