Molecule SMILES: C1CC2COCCC12
Rotational constants A, B, C (GHz): 3.43428, 2.02836, 1.52647
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 892.2934
Zero-point vibrational energy (Hartree): 0.180731
Internal energy at 0 K (Hartree): -349.000344
Internal energy at 298.15 K (Hartree): -348.993568
Enthalpy at 298.15 K (Hartree): -348.992624
Free energy at 298.15 K (Hartree): -349.031016
Heat capacity at 298.15 K (cal/mol K): 27.603
Atomization energy at 0 K (kcal/mol): -1885.717883265
Atomization energy at 298.15 K (kcal/mol): -1899.241329724
Atomization enthalpy at 298.15 K (kcal/mol): -1910.503861256
Atomization free energy at 298.15 K (kcal/mol): -1751.4660977691