Molecule SMILES: OCC12CC3C(C1O)N23
Rotational constants A, B, C (GHz): 2.61914, 1.63704, 1.31416
Dipole moment mu (Debye): 1.5689
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1010.6876
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -439.017241
Internal energy at 298.15 K (Hartree): -439.009155
Enthalpy at 298.15 K (Hartree): -439.008211
Free energy at 298.15 K (Hartree): -439.049856
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1707.5354476971
Atomization energy at 298.15 K (kcal/mol): -1718.4591243691
Atomization enthalpy at 298.15 K (kcal/mol): -1728.535036382
Atomization free energy at 298.15 K (kcal/mol): -1584.8681058501