Molecule SMILES: OC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.73873, 1.92882, 1.70163
Dipole moment mu (Debye): 0.2344
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 830.6762
Zero-point vibrational energy (Hartree): 0.156194
Internal energy at 0 K (Hartree): -384.919268
Internal energy at 298.15 K (Hartree): -384.912515
Enthalpy at 298.15 K (Hartree): -384.911571
Free energy at 298.15 K (Hartree): -384.949702
Heat capacity at 298.15 K (cal/mol K): 27.381
Atomization energy at 0 K (kcal/mol): -1698.508730732
Atomization energy at 298.15 K (kcal/mol): -1710.268876901
Atomization enthalpy at 298.15 K (kcal/mol): -1720.345416423
Atomization free energy at 298.15 K (kcal/mol): -1577.2225361941