Molecule SMILES: N#CC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 5.08488, 1.32549, 1.31788
Dipole moment mu (Debye): 5.2629
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 966.1917
Zero-point vibrational energy (Hartree): 0.115017
Internal energy at 0 K (Hartree): -379.592935
Internal energy at 298.15 K (Hartree): -379.586721
Enthalpy at 298.15 K (Hartree): -379.585777
Free energy at 298.15 K (Hartree): -379.623515
Heat capacity at 298.15 K (cal/mol K): 25.081
Atomization energy at 0 K (kcal/mol): -1566.369768039
Atomization energy at 298.15 K (kcal/mol): -1575.8031108361
Atomization enthalpy at 298.15 K (kcal/mol): -1584.100034834
Atomization free energy at 298.15 K (kcal/mol): -1462.68582846