Molecule SMILES: OC1CC2OC2C1
Rotational constants A, B, C (GHz): 4.43141, 2.67621, 2.40783
Dipole moment mu (Debye): 2.7737
Isotropic polarizability alpha (Bohr^3): 55.96
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 625.0765
Zero-point vibrational energy (Hartree): 0.125969
Internal energy at 0 K (Hartree): -345.642008
Internal energy at 298.15 K (Hartree): -345.635827
Enthalpy at 298.15 K (Hartree): -345.634882
Free energy at 298.15 K (Hartree): -345.671816
Heat capacity at 298.15 K (cal/mol K): 23.717
Atomization energy at 0 K (kcal/mol): -1428.716256254
Atomization energy at 298.15 K (kcal/mol): -1438.1690518301
Atomization enthalpy at 298.15 K (kcal/mol): -1446.466603337
Atomization free energy at 298.15 K (kcal/mol): -1329.535321259