Molecule SMILES: OCC1OC2CC12
Rotational constants A, B, C (GHz): 6.29452, 1.95604, 1.79304
Dipole moment mu (Debye): 2.5552
Isotropic polarizability alpha (Bohr^3): 56.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 728.096
Zero-point vibrational energy (Hartree): 0.125421
Internal energy at 0 K (Hartree): -345.599154
Internal energy at 298.15 K (Hartree): -345.592741
Enthalpy at 298.15 K (Hartree): -345.591796
Free energy at 298.15 K (Hartree): -345.629473
Heat capacity at 298.15 K (cal/mol K): 24.26
Atomization energy at 0 K (kcal/mol): -1401.824985568
Atomization energy at 298.15 K (kcal/mol): -1411.132199056
Atomization enthalpy at 298.15 K (kcal/mol): -1419.429750563
Atomization free energy at 298.15 K (kcal/mol): -1302.964707672