Molecule SMILES: OC1CC2CC12OC=O
Rotational constants A, B, C (GHz): 3.06208, 1.16063, 0.98218
Dipole moment mu (Debye): 4.3941
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1212.9957
Zero-point vibrational energy (Hartree): 0.134272
Internal energy at 0 K (Hartree): -458.946669
Internal energy at 298.15 K (Hartree): -458.938018
Enthalpy at 298.15 K (Hartree): -458.937073
Free energy at 298.15 K (Hartree): -458.980718
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1675.5218210441
Atomization energy at 298.15 K (kcal/mol): -1685.2024023871
Atomization enthalpy at 298.15 K (kcal/mol): -1694.6846908861
Atomization free energy at 298.15 K (kcal/mol): -1560.4918912361