Molecule SMILES: N#CCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.76935, 1.22832, 1.12642
Dipole moment mu (Debye): 2.5669
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1071.3265
Zero-point vibrational energy (Hartree): 0.112626
Internal energy at 0 K (Hartree): -416.699939
Internal energy at 298.15 K (Hartree): -416.692726
Enthalpy at 298.15 K (Hartree): -416.691781
Free energy at 298.15 K (Hartree): -416.732225
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1496.839888312
Atomization energy at 298.15 K (kcal/mol): -1505.645722109
Atomization enthalpy at 298.15 K (kcal/mol): -1513.942018598
Atomization free energy at 298.15 K (kcal/mol): -1393.970455415