Molecule SMILES: OC12CC3(O)C1CC23
Rotational constants A, B, C (GHz): 3.86541, 2.10754, 1.65839
Dipole moment mu (Debye): 1.2678
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 791.3467
Zero-point vibrational energy (Hartree): 0.129906
Internal energy at 0 K (Hartree): -383.660055
Internal energy at 298.15 K (Hartree): -383.653145
Enthalpy at 298.15 K (Hartree): -383.6522
Free energy at 298.15 K (Hartree): -383.690479
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1536.192860229
Atomization energy at 298.15 K (kcal/mol): -1546.077381997
Atomization enthalpy at 298.15 K (kcal/mol): -1554.967302
Atomization free energy at 298.15 K (kcal/mol): -1428.271352373