Molecule SMILES: CC1C2C3C(CO)C2C13
Rotational constants A, B, C (GHz): 4.46886, 0.96674, 0.91537
Dipole moment mu (Debye): 1.2897
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1363.1181
Zero-point vibrational energy (Hartree): 0.182351
Internal energy at 0 K (Hartree): -387.008617
Internal energy at 298.15 K (Hartree): -387.000104
Enthalpy at 298.15 K (Hartree): -386.999159
Free energy at 298.15 K (Hartree): -387.041768
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1987.0612142741
Atomization energy at 298.15 K (kcal/mol): -2000.3838578531
Atomization enthalpy at 298.15 K (kcal/mol): -2012.238130372
Atomization free energy at 298.15 K (kcal/mol): -1845.2379051841