Molecule SMILES: N=C1OCC11CC2NC12
Rotational constants A, B, C (GHz): 3.14454, 1.46369, 1.22653
Dipole moment mu (Debye): 3.972
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1037.8157
Zero-point vibrational energy (Hartree): 0.137227
Internal energy at 0 K (Hartree): -417.947976
Internal energy at 298.15 K (Hartree): -417.94058
Enthalpy at 298.15 K (Hartree): -417.939636
Free energy at 298.15 K (Hartree): -417.980035
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1652.142718231
Atomization energy at 298.15 K (kcal/mol): -1662.610823369
Atomization enthalpy at 298.15 K (kcal/mol): -1672.093739377
Atomization free energy at 298.15 K (kcal/mol): -1535.759879019