Molecule SMILES: O=C1OCC11NC2CC12
Rotational constants A, B, C (GHz): 3.1853, 1.49391, 1.24419
Dipole moment mu (Debye): 5.0493
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1010.4037
Zero-point vibrational energy (Hartree): 0.125106
Internal energy at 0 K (Hartree): -437.849465
Internal energy at 298.15 K (Hartree): -437.842203
Enthalpy at 298.15 K (Hartree): -437.841259
Free energy at 298.15 K (Hartree): -437.881416
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1602.5971176271
Atomization energy at 298.15 K (kcal/mol): -1612.260756227
Atomization enthalpy at 298.15 K (kcal/mol): -1621.15067623
Atomization free energy at 298.15 K (kcal/mol): -1492.884071576