Molecule SMILES: C(COc1n[nH]nn1)O
Rotational constants A, B, C (GHz): 5.75766, 0.82235, 0.75303
Dipole moment mu (Debye): 1.7637
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1437.3129
Zero-point vibrational energy (Hartree): 0.113871
Internal energy at 0 K (Hartree): -487.230819
Internal energy at 298.15 K (Hartree): -487.222701
Enthalpy at 298.15 K (Hartree): -487.221757
Free energy at 298.15 K (Hartree): -487.264922
Heat capacity at 298.15 K (cal/mol K): 28.41
Atomization energy at 0 K (kcal/mol): -1395.745050867
Atomization energy at 298.15 K (kcal/mol): -1403.981106492
Atomization enthalpy at 298.15 K (kcal/mol): -1412.27803049
Atomization free energy at 298.15 K (kcal/mol): -1293.1435643131