Molecule SMILES: CCOC1CCC2OC12
Rotational constants A, B, C (GHz): 4.02817, 0.93759, 0.83645
Dipole moment mu (Debye): 2.5826
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1452.288
Zero-point vibrational energy (Hartree): 0.18246
Internal energy at 0 K (Hartree): -424.215311
Internal energy at 298.15 K (Hartree): -424.206412
Enthalpy at 298.15 K (Hartree): -424.205468
Free energy at 298.15 K (Hartree): -424.249634
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1980.0877067571
Atomization energy at 298.15 K (kcal/mol): -1993.167504353
Atomization enthalpy at 298.15 K (kcal/mol): -2005.022404381
Atomization free energy at 298.15 K (kcal/mol): -1838.7438145431