Molecule SMILES: COc1ncoc(=O)n1
Rotational constants A, B, C (GHz): 3.15705, 1.44001, 0.99514
Dipole moment mu (Debye): 2.8558
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1095.4147
Zero-point vibrational energy (Hartree): 0.089873
Internal energy at 0 K (Hartree): -489.946236
Internal energy at 298.15 K (Hartree): -489.938731
Enthalpy at 298.15 K (Hartree): -489.937787
Free energy at 298.15 K (Hartree): -489.978775
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1378.3843868731
Atomization energy at 298.15 K (kcal/mol): -1385.228627536
Atomization enthalpy at 298.15 K (kcal/mol): -1392.339559524
Atomization free energy at 298.15 K (kcal/mol): -1288.532628181