Molecule SMILES: OCC12NC3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.94811, 1.42369, 1.13984
Dipole moment mu (Debye): 2.891
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1063.1625
Zero-point vibrational energy (Hartree): 0.124246
Internal energy at 0 K (Hartree): -437.795783
Internal energy at 298.15 K (Hartree): -437.788133
Enthalpy at 298.15 K (Hartree): -437.787189
Free energy at 298.15 K (Hartree): -437.828335
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1568.911179489
Atomization energy at 298.15 K (kcal/mol): -1578.331344597
Atomization enthalpy at 298.15 K (kcal/mol): -1587.2212646
Atomization free energy at 298.15 K (kcal/mol): -1459.575266347