Molecule SMILES: C1COCCC2OC2C1
Rotational constants A, B, C (GHz): 2.29914, 1.70906, 1.17987
Dipole moment mu (Debye): 1.243
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1105.9459
Zero-point vibrational energy (Hartree): 0.184777
Internal energy at 0 K (Hartree): -424.206892
Internal energy at 298.15 K (Hartree): -424.198869
Enthalpy at 298.15 K (Hartree): -424.197924
Free energy at 298.15 K (Hartree): -424.239365
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1974.8047084861
Atomization energy at 298.15 K (kcal/mol): -1988.4342039661
Atomization enthalpy at 298.15 K (kcal/mol): -2000.288476485
Atomization free energy at 298.15 K (kcal/mol): -1832.2999246221