Molecule SMILES: CC12COC1CCC2O
Rotational constants A, B, C (GHz): 2.04444, 1.82513, 1.39687
Dipole moment mu (Debye): 2.3936
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1054.7501
Zero-point vibrational energy (Hartree): 0.183204
Internal energy at 0 K (Hartree): -424.226188
Internal energy at 298.15 K (Hartree): -424.217603
Enthalpy at 298.15 K (Hartree): -424.216659
Free energy at 298.15 K (Hartree): -424.25889
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1986.9131221501
Atomization energy at 298.15 K (kcal/mol): -2000.189957572
Atomization enthalpy at 298.15 K (kcal/mol): -2012.0448576
Atomization free energy at 298.15 K (kcal/mol): -1844.552037847