Molecule SMILES: OCC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 4.20755, 0.96402, 0.90637
Dipole moment mu (Debye): 1.6664
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1359.9539
Zero-point vibrational energy (Hartree): 0.182893
Internal energy at 0 K (Hartree): -424.211441
Internal energy at 298.15 K (Hartree): -424.20255
Enthalpy at 298.15 K (Hartree): -424.201605
Free energy at 298.15 K (Hartree): -424.245547
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1977.659246927
Atomization energy at 298.15 K (kcal/mol): -1990.744064595
Atomization enthalpy at 298.15 K (kcal/mol): -2002.598337114
Atomization free energy at 298.15 K (kcal/mol): -1836.17918526