Molecule SMILES: CCC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.73259, 1.35876, 1.25944
Dipole moment mu (Debye): 0.9306
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1136.581
Zero-point vibrational energy (Hartree): 0.183653
Internal energy at 0 K (Hartree): -424.220927
Internal energy at 298.15 K (Hartree): -424.212588
Enthalpy at 298.15 K (Hartree): -424.211644
Free energy at 298.15 K (Hartree): -424.25398
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1983.6117973011
Atomization energy at 298.15 K (kcal/mol): -1997.042999937
Atomization enthalpy at 298.15 K (kcal/mol): -2008.897899965
Atomization free energy at 298.15 K (kcal/mol): -1841.4709686571