Molecule SMILES: CC(=O)C1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.65708, 1.5489, 1.1669
Dipole moment mu (Debye): 2.194
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1106.0333
Zero-point vibrational energy (Hartree): 0.15738
Internal energy at 0 K (Hartree): -423.009433
Internal energy at 298.15 K (Hartree): -423.00057
Enthalpy at 298.15 K (Hartree): -422.999626
Free energy at 298.15 K (Hartree): -423.04302
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1851.2400287691
Atomization energy at 298.15 K (kcal/mol): -1862.565311201
Atomization enthalpy at 298.15 K (kcal/mol): -1873.234219219
Atomization free energy at 298.15 K (kcal/mol): -1722.805251703