Molecule SMILES: OC1C2CC11CC(=O)C21
Rotational constants A, B, C (GHz): 3.18596, 1.38583, 1.29376
Dipole moment mu (Debye): 2.2246
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1024.3808
Zero-point vibrational energy (Hartree): 0.135349
Internal energy at 0 K (Hartree): -421.720254
Internal energy at 298.15 K (Hartree): -421.712865
Enthalpy at 298.15 K (Hartree): -421.711921
Free energy at 298.15 K (Hartree): -421.751848
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1670.1202235721
Atomization energy at 298.15 K (kcal/mol): -1680.5933487821
Atomization enthalpy at 298.15 K (kcal/mol): -1690.07626479
Atomization free energy at 298.15 K (kcal/mol): -1553.8057828411