Molecule SMILES: OC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 3.07755, 2.60212, 1.85554
Dipole moment mu (Debye): 2.1177
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 748.7413
Zero-point vibrational energy (Hartree): 0.132084
Internal energy at 0 K (Hartree): -383.706396
Internal energy at 298.15 K (Hartree): -383.700007
Enthalpy at 298.15 K (Hartree): -383.699063
Free energy at 298.15 K (Hartree): -383.736669
Heat capacity at 298.15 K (cal/mol K): 25.786
Atomization energy at 0 K (kcal/mol): -1565.272254798
Atomization energy at 298.15 K (kcal/mol): -1575.483708755
Atomization enthalpy at 298.15 K (kcal/mol): -1584.374256267
Atomization free energy at 298.15 K (kcal/mol): -1457.2559930831