Molecule SMILES: CC1CC2OCOCC12
Rotational constants A, B, C (GHz): 2.47022, 1.66477, 1.38722
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1046.2291
Zero-point vibrational energy (Hartree): 0.184699
Internal energy at 0 K (Hartree): -424.218486
Internal energy at 298.15 K (Hartree): -424.21055
Enthalpy at 298.15 K (Hartree): -424.209606
Free energy at 298.15 K (Hartree): -424.250684
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1982.0800478321
Atomization energy at 298.15 K (kcal/mol): -1995.764136595
Atomization enthalpy at 298.15 K (kcal/mol): -2007.6190366231
Atomization free energy at 298.15 K (kcal/mol): -1839.402698993