Molecule SMILES: OCCN1C2CC1C2O
Rotational constants A, B, C (GHz): 2.94239, 1.14776, 0.93807
Dipole moment mu (Debye): 1.6409
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1285.847
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -440.188569
Internal energy at 298.15 K (Hartree): -440.179925
Enthalpy at 298.15 K (Hartree): -440.178981
Free energy at 298.15 K (Hartree): -440.222273
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1814.702689735
Atomization energy at 298.15 K (kcal/mol): -1827.053321873
Atomization enthalpy at 298.15 K (kcal/mol): -1838.315225896
Atomization free energy at 298.15 K (kcal/mol): -1679.347743417