Molecule SMILES: CCC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.47803, 1.74752, 1.38735
Dipole moment mu (Debye): 4.4596
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 977.3661
Zero-point vibrational energy (Hartree): 0.128189
Internal energy at 0 K (Hartree): -342.75035
Internal energy at 298.15 K (Hartree): -342.741127
Enthalpy at 298.15 K (Hartree): -342.740183
Free energy at 298.15 K (Hartree): -342.783715
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1568.654528308
Atomization energy at 298.15 K (kcal/mol): -1577.0876217591
Atomization enthalpy at 298.15 K (kcal/mol): -1585.978169271
Atomization free energy at 298.15 K (kcal/mol): -1462.474357927