Molecule SMILES: OC12C3C1N1CC2(O)C31
Rotational constants A, B, C (GHz): 2.39922, 2.27662, 1.63934
Dipole moment mu (Debye): 2.1165
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 855.1073
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -437.774728
Internal energy at 298.15 K (Hartree): -437.767793
Enthalpy at 298.15 K (Hartree): -437.766849
Free energy at 298.15 K (Hartree): -437.805505
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1555.698977494
Atomization energy at 298.15 K (kcal/mol): -1565.567811537
Atomization enthalpy at 298.15 K (kcal/mol): -1574.45773154
Atomization free energy at 298.15 K (kcal/mol): -1445.249235877