Molecule SMILES: CC1CCC2OCC12O
Rotational constants A, B, C (GHz): 2.08018, 1.79297, 1.37167
Dipole moment mu (Debye): 0.5866
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1064.6846
Zero-point vibrational energy (Hartree): 0.183061
Internal energy at 0 K (Hartree): -424.228342
Internal energy at 298.15 K (Hartree): -424.219841
Enthalpy at 298.15 K (Hartree): -424.218897
Free energy at 298.15 K (Hartree): -424.260925
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1988.2647765361
Atomization energy at 298.15 K (kcal/mol): -2001.594322714
Atomization enthalpy at 298.15 K (kcal/mol): -2013.4492227421
Atomization free energy at 298.15 K (kcal/mol): -1845.829018662