Molecule SMILES: OC1C2CCC1C2O
Rotational constants A, B, C (GHz): 3.15172, 2.03413, 1.70017
Dipole moment mu (Debye): 2.0737
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 838.4001
Zero-point vibrational energy (Hartree): 0.155508
Internal energy at 0 K (Hartree): -384.922613
Internal energy at 298.15 K (Hartree): -384.915418
Enthalpy at 298.15 K (Hartree): -384.914474
Free energy at 298.15 K (Hartree): -384.953435
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1700.6077483371
Atomization energy at 298.15 K (kcal/mol): -1712.0905355281
Atomization enthalpy at 298.15 K (kcal/mol): -1722.16707505
Atomization free energy at 298.15 K (kcal/mol): -1579.5650272911