Molecule SMILES: OC1COCC2(CC2)C1
Rotational constants A, B, C (GHz): 2.70218, 1.33549, 1.02434
Dipole moment mu (Debye): 0.3765
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1216.3496
Zero-point vibrational energy (Hartree): 0.183834
Internal energy at 0 K (Hartree): -424.217571
Internal energy at 298.15 K (Hartree): -424.209168
Enthalpy at 298.15 K (Hartree): -424.208224
Free energy at 298.15 K (Hartree): -424.250182
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1981.5058770971
Atomization energy at 298.15 K (kcal/mol): -1994.896919157
Atomization enthalpy at 298.15 K (kcal/mol): -2006.751819185
Atomization free energy at 298.15 K (kcal/mol): -1839.087689475