Molecule SMILES: CCC1COC2CC12
Rotational constants A, B, C (GHz): 4.13146, 1.4935, 1.24952
Dipole moment mu (Debye): 1.516
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1036.2431
Zero-point vibrational energy (Hartree): 0.178336
Internal energy at 0 K (Hartree): -348.995921
Internal energy at 298.15 K (Hartree): -348.988208
Enthalpy at 298.15 K (Hartree): -348.987264
Free energy at 298.15 K (Hartree): -349.027882
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1882.942410958
Atomization energy at 298.15 K (kcal/mol): -1895.877881484
Atomization enthalpy at 298.15 K (kcal/mol): -1907.140413016
Atomization free energy at 298.15 K (kcal/mol): -1749.499484563