Molecule SMILES: OCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.55346, 1.72681, 1.59419
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 848.6879
Zero-point vibrational energy (Hartree): 0.143258
Internal energy at 0 K (Hartree): -363.796997
Internal energy at 298.15 K (Hartree): -363.789976
Enthalpy at 298.15 K (Hartree): -363.789032
Free energy at 298.15 K (Hartree): -363.82832
Heat capacity at 298.15 K (cal/mol K): 26.993
Atomization energy at 0 K (kcal/mol): -1609.854259212
Atomization energy at 298.15 K (kcal/mol): -1620.557680225
Atomization enthalpy at 298.15 K (kcal/mol): -1630.041223742
Atomization free energy at 298.15 K (kcal/mol): -1495.759317814