Molecule SMILES: CC1(C)C2CCC12C=O
Rotational constants A, B, C (GHz): 2.19751, 1.54033, 1.14533
Dipole moment mu (Debye): 3.36
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1172.256
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -387.083703
Internal energy at 298.15 K (Hartree): -387.074532
Enthalpy at 298.15 K (Hartree): -387.073588
Free energy at 298.15 K (Hartree): -387.11704
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2034.1783550481
Atomization energy at 298.15 K (kcal/mol): -2047.0880977051
Atomization enthalpy at 298.15 K (kcal/mol): -2058.942997733
Atomization free energy at 298.15 K (kcal/mol): -1892.471762632