Molecule SMILES: OCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.62052, 2.02689, 1.94642
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 718.6605
Zero-point vibrational energy (Hartree): 0.137845
Internal energy at 0 K (Hartree): -325.685245
Internal energy at 298.15 K (Hartree): -325.678707
Enthalpy at 298.15 K (Hartree): -325.677763
Free energy at 298.15 K (Hartree): -325.715786
Heat capacity at 298.15 K (cal/mol K): 24.584
Atomization energy at 0 K (kcal/mol): -1443.5769243921
Atomization energy at 298.15 K (kcal/mol): -1453.694251999
Atomization enthalpy at 298.15 K (kcal/mol): -1462.58542702
Atomization free energy at 298.15 K (kcal/mol): -1338.118389361