Molecule SMILES: OCC1C2CCN12
Rotational constants A, B, C (GHz): 5.50387, 1.8883, 1.84209
Dipole moment mu (Debye): 2.2156
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 749.7962
Zero-point vibrational energy (Hartree): 0.1378
Internal energy at 0 K (Hartree): -325.714378
Internal energy at 298.15 K (Hartree): -325.707654
Enthalpy at 298.15 K (Hartree): -325.70671
Free energy at 298.15 K (Hartree): -325.745187
Heat capacity at 298.15 K (cal/mol K): 25.095
Atomization energy at 0 K (kcal/mol): -1461.8581440891
Atomization energy at 298.15 K (kcal/mol): -1471.858755022
Atomization enthalpy at 298.15 K (kcal/mol): -1480.749930043
Atomization free energy at 298.15 K (kcal/mol): -1356.56778147