Molecule SMILES: OC1CCC2COC1C2
Rotational constants A, B, C (GHz): 2.55726, 1.66986, 1.45424
Dipole moment mu (Debye): 2.52
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1009.5711
Zero-point vibrational energy (Hartree): 0.186299
Internal energy at 0 K (Hartree): -424.245091
Internal energy at 298.15 K (Hartree): -424.237491
Enthalpy at 298.15 K (Hartree): -424.236547
Free energy at 298.15 K (Hartree): -424.276704
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1998.7749247771
Atomization energy at 298.15 K (kcal/mol): -2012.669856564
Atomization enthalpy at 298.15 K (kcal/mol): -2024.524756592
Atomization free energy at 298.15 K (kcal/mol): -1855.7304831731