Molecule SMILES: N#CC12NC1C1OC21
Rotational constants A, B, C (GHz): 5.26243, 1.70676, 1.52676
Dipole moment mu (Debye): 3.2209
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 789.9375
Zero-point vibrational energy (Hartree): 0.083727
Internal energy at 0 K (Hartree): -377.421908
Internal energy at 298.15 K (Hartree): -377.41582
Enthalpy at 298.15 K (Hartree): -377.414876
Free energy at 298.15 K (Hartree): -377.452089
Heat capacity at 298.15 K (cal/mol K): 23.357
Atomization energy at 0 K (kcal/mol): -1226.563604395
Atomization energy at 298.15 K (kcal/mol): -1233.409100076
Atomization enthalpy at 298.15 K (kcal/mol): -1239.927663568
Atomization free energy at 298.15 K (kcal/mol): -1144.87134523