Molecule SMILES: OCC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.55606, 1.49211, 1.36532
Dipole moment mu (Debye): 3.0918
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 985.3735
Zero-point vibrational energy (Hartree): 0.148679
Internal energy at 0 K (Hartree): -401.850032
Internal energy at 298.15 K (Hartree): -401.842843
Enthalpy at 298.15 K (Hartree): -401.841899
Free energy at 298.15 K (Hartree): -401.881695
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1739.2861480791
Atomization energy at 298.15 K (kcal/mol): -1750.7733278331
Atomization enthalpy at 298.15 K (kcal/mol): -1760.849239846
Atomization free energy at 298.15 K (kcal/mol): -1616.277441336