Molecule SMILES: O=CC1CCOCOC1
Rotational constants A, B, C (GHz): 2.98339, 1.19671, 0.91762
Dipole moment mu (Debye): 0.8377
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1250.7803
Zero-point vibrational energy (Hartree): 0.159741
Internal energy at 0 K (Hartree): -460.164703
Internal energy at 298.15 K (Hartree): -460.156223
Enthalpy at 298.15 K (Hartree): -460.155279
Free energy at 298.15 K (Hartree): -460.198399
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1811.9974984361
Atomization energy at 298.15 K (kcal/mol): -1823.5624893061
Atomization enthalpy at 298.15 K (kcal/mol): -1834.2313973241
Atomization free energy at 298.15 K (kcal/mol): -1683.3750961791