Molecule SMILES: CC(C1CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.43764, 1.02316, 0.86997
Dipole moment mu (Debye): 2.4912
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1384.2992
Zero-point vibrational energy (Hartree): 0.181726
Internal energy at 0 K (Hartree): -424.184089
Internal energy at 298.15 K (Hartree): -424.17476
Enthalpy at 298.15 K (Hartree): -424.173816
Free energy at 298.15 K (Hartree): -424.21914
Heat capacity at 298.15 K (cal/mol K): 33.806
Atomization energy at 0 K (kcal/mol): -1960.495620759
Atomization energy at 298.15 K (kcal/mol): -1973.305589485
Atomization enthalpy at 298.15 K (kcal/mol): -1985.160489513
Atomization free energy at 298.15 K (kcal/mol): -1819.608555097