Molecule SMILES: OCC1COC2CC2C1
Rotational constants A, B, C (GHz): 3.5508, 1.08376, 0.91553
Dipole moment mu (Debye): 2.5602
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1311.1577
Zero-point vibrational energy (Hartree): 0.183855
Internal energy at 0 K (Hartree): -424.205253
Internal energy at 298.15 K (Hartree): -424.196638
Enthalpy at 298.15 K (Hartree): -424.195693
Free energy at 298.15 K (Hartree): -424.238538
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1973.7762212351
Atomization energy at 298.15 K (kcal/mol): -1987.034231387
Atomization enthalpy at 298.15 K (kcal/mol): -1998.888503906
Atomization free energy at 298.15 K (kcal/mol): -1831.780974679