Molecule SMILES: N#CCC1CN1CC#N
Rotational constants A, B, C (GHz): 2.17833, 1.35737, 1.07313
Dipole moment mu (Debye): 3.7053
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1156.3158
Zero-point vibrational energy (Hartree): 0.124112
Internal energy at 0 K (Hartree): -396.91739
Internal energy at 298.15 K (Hartree): -396.908597
Enthalpy at 298.15 K (Hartree): -396.907653
Free energy at 298.15 K (Hartree): -396.951755
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1621.021409376
Atomization energy at 298.15 K (kcal/mol): -1629.724331697
Atomization enthalpy at 298.15 K (kcal/mol): -1638.6142517
Atomization free energy at 298.15 K (kcal/mol): -1512.719003557