Molecule SMILES: OC1CCCC2OC2C1
Rotational constants A, B, C (GHz): 2.5173, 1.40169, 0.98341
Dipole moment mu (Debye): 2.9943
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1220.639
Zero-point vibrational energy (Hartree): 0.184297
Internal energy at 0 K (Hartree): -424.220465
Internal energy at 298.15 K (Hartree): -424.212202
Enthalpy at 298.15 K (Hartree): -424.211257
Free energy at 298.15 K (Hartree): -424.252946
Heat capacity at 298.15 K (cal/mol K): 33.01
Atomization energy at 0 K (kcal/mol): -1983.3218881431
Atomization energy at 298.15 K (kcal/mol): -1996.8007814631
Atomization enthalpy at 298.15 K (kcal/mol): -2008.655053982
Atomization free energy at 298.15 K (kcal/mol): -1840.822124351