Molecule SMILES: OC1CC2(CC12)OC=O
Rotational constants A, B, C (GHz): 5.37886, 0.86514, 0.82352
Dipole moment mu (Debye): 3.7537
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1367.7795
Zero-point vibrational energy (Hartree): 0.134393
Internal energy at 0 K (Hartree): -458.945052
Internal energy at 298.15 K (Hartree): -458.936518
Enthalpy at 298.15 K (Hartree): -458.935574
Free energy at 298.15 K (Hartree): -458.978711
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1674.5071389911
Atomization energy at 298.15 K (kcal/mol): -1684.261138887
Atomization enthalpy at 298.15 K (kcal/mol): -1693.744054895
Atomization free energy at 298.15 K (kcal/mol): -1559.2324806731