Molecule SMILES: OC12CC3(O)C1CC23O
Rotational constants A, B, C (GHz): 2.40039, 1.69686, 1.53545
Dipole moment mu (Debye): 2.9673
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 954.1316
Zero-point vibrational energy (Hartree): 0.13405
Internal energy at 0 K (Hartree): -458.881807
Internal energy at 298.15 K (Hartree): -458.873486
Enthalpy at 298.15 K (Hartree): -458.872541
Free energy at 298.15 K (Hartree): -458.913848
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1634.8203322861
Atomization energy at 298.15 K (kcal/mol): -1644.7079915991
Atomization enthalpy at 298.15 K (kcal/mol): -1654.1902800981
Atomization free energy at 298.15 K (kcal/mol): -1518.530364406