Molecule SMILES: OCC1=CCOC2CC12
Rotational constants A, B, C (GHz): 3.03692, 1.26233, 0.95873
Dipole moment mu (Debye): 2.4123
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1230.092
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -423.003405
Internal energy at 298.15 K (Hartree): -422.994903
Enthalpy at 298.15 K (Hartree): -422.993959
Free energy at 298.15 K (Hartree): -423.036746
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1847.457404517
Atomization energy at 298.15 K (kcal/mol): -1859.009217698
Atomization enthalpy at 298.15 K (kcal/mol): -1869.678125716
Atomization free energy at 298.15 K (kcal/mol): -1718.8682602371