Molecule SMILES: CC1OCC2C(O)C12C
Rotational constants A, B, C (GHz): 1.86652, 1.8098, 1.52998
Dipole moment mu (Debye): 2.155
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1057.5136
Zero-point vibrational energy (Hartree): 0.182684
Internal energy at 0 K (Hartree): -424.224521
Internal energy at 298.15 K (Hartree): -424.215729
Enthalpy at 298.15 K (Hartree): -424.214784
Free energy at 298.15 K (Hartree): -424.25719
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1985.8670646471
Atomization energy at 298.15 K (kcal/mol): -1999.014005706
Atomization enthalpy at 298.15 K (kcal/mol): -2010.868278225
Atomization free energy at 298.15 K (kcal/mol): -1843.485272547