Molecule SMILES: CCC#CC1NC1C#N
Rotational constants A, B, C (GHz): 2.53969, 0.93512, 0.7387
Dipole moment mu (Debye): 4.1278
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1550.4646
Zero-point vibrational energy (Hartree): 0.13513
Internal energy at 0 K (Hartree): -380.82897
Internal energy at 298.15 K (Hartree): -380.81942
Enthalpy at 298.15 K (Hartree): -380.818476
Free energy at 298.15 K (Hartree): -380.865476
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1714.1412349401
Atomization energy at 298.15 K (kcal/mol): -1723.258313201
Atomization enthalpy at 298.15 K (kcal/mol): -1732.741229209
Atomization free energy at 298.15 K (kcal/mol): -1600.8049519231