Molecule SMILES: OCC1C2CCC1OC2
Rotational constants A, B, C (GHz): 2.79717, 1.33678, 1.2797
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1112.0329
Zero-point vibrational energy (Hartree): 0.185455
Internal energy at 0 K (Hartree): -424.229914
Internal energy at 298.15 K (Hartree): -424.221941
Enthalpy at 298.15 K (Hartree): -424.220997
Free energy at 298.15 K (Hartree): -424.262436
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1989.2512206841
Atomization energy at 298.15 K (kcal/mol): -2002.9120916141
Atomization enthalpy at 298.15 K (kcal/mol): -2014.766991642
Atomization free energy at 298.15 K (kcal/mol): -1846.7771847611