Molecule SMILES: OC1CC23NCC2OC13
Rotational constants A, B, C (GHz): 3.40591, 1.55048, 1.28099
Dipole moment mu (Debye): 2.1914
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1003.6019
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -439.006106
Internal energy at 298.15 K (Hartree): -438.998604
Enthalpy at 298.15 K (Hartree): -438.99766
Free energy at 298.15 K (Hartree): -439.037972
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1700.548134982
Atomization energy at 298.15 K (kcal/mol): -1711.83827691
Atomization enthalpy at 298.15 K (kcal/mol): -1721.914188923
Atomization free energy at 298.15 K (kcal/mol): -1577.410788894