Molecule SMILES: OC1CCC2(COC2)C1
Rotational constants A, B, C (GHz): 3.54842, 1.0998, 1.03632
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1235.3896
Zero-point vibrational energy (Hartree): 0.18365
Internal energy at 0 K (Hartree): -424.214276
Internal energy at 298.15 K (Hartree): -424.205757
Enthalpy at 298.15 K (Hartree): -424.204813
Free energy at 298.15 K (Hartree): -424.248423
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1979.4382349421
Atomization energy at 298.15 K (kcal/mol): -1992.7564859581
Atomization enthalpy at 298.15 K (kcal/mol): -2004.611385986
Atomization free energy at 298.15 K (kcal/mol): -1837.9839011441