Molecule SMILES: CCC1CC2OCC12O
Rotational constants A, B, C (GHz): 2.55823, 1.24044, 1.09764
Dipole moment mu (Debye): 0.7834
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1238.4502
Zero-point vibrational energy (Hartree): 0.181616
Internal energy at 0 K (Hartree): -424.193464
Internal energy at 298.15 K (Hartree): -424.184374
Enthalpy at 298.15 K (Hartree): -424.18343
Free energy at 298.15 K (Hartree): -424.227513
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1966.3785176341
Atomization energy at 298.15 K (kcal/mol): -1979.3384610111
Atomization enthalpy at 298.15 K (kcal/mol): -1991.193361039
Atomization free energy at 298.15 K (kcal/mol): -1824.862687954