Molecule SMILES: OCC1CC2COC1C2
Rotational constants A, B, C (GHz): 3.10444, 1.2724, 1.20123
Dipole moment mu (Debye): 0.3077
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1137.3262
Zero-point vibrational energy (Hartree): 0.18536
Internal energy at 0 K (Hartree): -424.233222
Internal energy at 298.15 K (Hartree): -424.225271
Enthalpy at 298.15 K (Hartree): -424.224327
Free energy at 298.15 K (Hartree): -424.265754
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1991.3270204561
Atomization energy at 298.15 K (kcal/mol): -2005.0016965841
Atomization enthalpy at 298.15 K (kcal/mol): -2016.856596612
Atomization free energy at 298.15 K (kcal/mol): -1848.8592596231