Molecule SMILES: CC12CCC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.17543, 1.73341, 1.43614
Dipole moment mu (Debye): 2.6709
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1019.5
Zero-point vibrational energy (Hartree): 0.159316
Internal energy at 0 K (Hartree): -423.03366
Internal energy at 298.15 K (Hartree): -423.025116
Enthalpy at 298.15 K (Hartree): -423.024172
Free energy at 298.15 K (Hartree): -423.066331
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1866.4426893121
Atomization energy at 298.15 K (kcal/mol): -1877.9681471151
Atomization enthalpy at 298.15 K (kcal/mol): -1888.6370551331
Atomization free energy at 298.15 K (kcal/mol): -1737.4331140021