Molecule SMILES: N#CCC1NC1C#N
Rotational constants A, B, C (GHz): 5.02426, 1.1379, 0.99769
Dipole moment mu (Debye): 4.3996
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1092.3067
Zero-point vibrational energy (Hartree): 0.096056
Internal energy at 0 K (Hartree): -357.638969
Internal energy at 298.15 K (Hartree): -357.631406
Enthalpy at 298.15 K (Hartree): -357.630461
Free energy at 298.15 K (Hartree): -357.671708
Heat capacity at 298.15 K (cal/mol K): 26.275
Atomization energy at 0 K (kcal/mol): -1350.500396949
Atomization energy at 298.15 K (kcal/mol): -1357.3088695991
Atomization enthalpy at 298.15 K (kcal/mol): -1364.419801587
Atomization free energy at 298.15 K (kcal/mol): -1263.675741673