Molecule SMILES: CCC1COC2COC12
Rotational constants A, B, C (GHz): 3.08912, 1.26817, 1.03861
Dipole moment mu (Debye): 0.7717
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1227.0743
Zero-point vibrational energy (Hartree): 0.183806
Internal energy at 0 K (Hartree): -424.217736
Internal energy at 298.15 K (Hartree): -424.209309
Enthalpy at 298.15 K (Hartree): -424.208364
Free energy at 298.15 K (Hartree): -424.251046
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1981.6094160821
Atomization energy at 298.15 K (kcal/mol): -1994.9853979261
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8396704451
Atomization free energy at 298.15 K (kcal/mol): -1839.629857251