Molecule SMILES: CC1OCC2CC(O)C12
Rotational constants A, B, C (GHz): 2.29107, 1.81601, 1.35436
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1045.9446
Zero-point vibrational energy (Hartree): 0.184351
Internal energy at 0 K (Hartree): -424.224123
Internal energy at 298.15 K (Hartree): -424.216073
Enthalpy at 298.15 K (Hartree): -424.215129
Free energy at 298.15 K (Hartree): -424.256344
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1985.6173160651
Atomization energy at 298.15 K (kcal/mol): -1999.2298688021
Atomization enthalpy at 298.15 K (kcal/mol): -2011.08476883
Atomization free energy at 298.15 K (kcal/mol): -1842.9543999331