Molecule SMILES: CC1(C)CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.58211, 1.48015, 1.19506
Dipole moment mu (Debye): 2.8029
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1135.421
Zero-point vibrational energy (Hartree): 0.181116
Internal energy at 0 K (Hartree): -387.093787
Internal energy at 298.15 K (Hartree): -387.084904
Enthalpy at 298.15 K (Hartree): -387.08396
Free energy at 298.15 K (Hartree): -387.127322
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -2040.5061558041
Atomization energy at 298.15 K (kcal/mol): -2053.5966210531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.451521081
Atomization free energy at 298.15 K (kcal/mol): -1898.9238101701