Molecule SMILES: N#CC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.35431, 2.03322, 1.64865
Dipole moment mu (Debye): 5.1162
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 746.3795
Zero-point vibrational energy (Hartree): 0.084196
Internal energy at 0 K (Hartree): -377.402712
Internal energy at 298.15 K (Hartree): -377.396869
Enthalpy at 298.15 K (Hartree): -377.395925
Free energy at 298.15 K (Hartree): -377.432702
Heat capacity at 298.15 K (cal/mol K): 22.451
Atomization energy at 0 K (kcal/mol): -1214.517941631
Atomization energy at 298.15 K (kcal/mol): -1221.517177017
Atomization enthalpy at 298.15 K (kcal/mol): -1228.035740509
Atomization free energy at 298.15 K (kcal/mol): -1132.705828247