Molecule SMILES: O=C1OCC11CC2NC12
Rotational constants A, B, C (GHz): 3.16502, 1.47252, 1.23339
Dipole moment mu (Debye): 5.4978
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1016.591
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -437.853047
Internal energy at 298.15 K (Hartree): -437.845811
Enthalpy at 298.15 K (Hartree): -437.844866
Free energy at 298.15 K (Hartree): -437.885017
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1604.8448548651
Atomization energy at 298.15 K (kcal/mol): -1614.524808699
Atomization enthalpy at 298.15 K (kcal/mol): -1623.414101193
Atomization free energy at 298.15 K (kcal/mol): -1495.143731485