Molecule SMILES: OCCN1C2COCC12
Rotational constants A, B, C (GHz): 3.56356, 1.03332, 1.00413
Dipole moment mu (Debye): 2.5845
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1271.1402
Zero-point vibrational energy (Hartree): 0.172356
Internal energy at 0 K (Hartree): -440.247516
Internal energy at 298.15 K (Hartree): -440.239144
Enthalpy at 298.15 K (Hartree): -440.2382
Free energy at 298.15 K (Hartree): -440.281131
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1851.6924627581
Atomization energy at 298.15 K (kcal/mol): -1864.213777344
Atomization enthalpy at 298.15 K (kcal/mol): -1875.475681367
Atomization free energy at 298.15 K (kcal/mol): -1716.281668139