Molecule SMILES: CC1(O)COC2(CC2)C1
Rotational constants A, B, C (GHz): 3.2429, 1.15763, 1.13107
Dipole moment mu (Debye): 1.1955
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1210.3372
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -424.218598
Internal energy at 298.15 K (Hartree): -424.209639
Enthalpy at 298.15 K (Hartree): -424.208694
Free energy at 298.15 K (Hartree): -424.252462
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1982.15032884
Atomization energy at 298.15 K (kcal/mol): -1995.192475896
Atomization enthalpy at 298.15 K (kcal/mol): -2007.046748415
Atomization free energy at 298.15 K (kcal/mol): -1840.518409995