Molecule SMILES: C#CCNC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.43117, 1.11728, 0.99924
Dipole moment mu (Debye): 1.9183
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1236.7003
Zero-point vibrational energy (Hartree): 0.159693
Internal energy at 0 K (Hartree): -381.940541
Internal energy at 298.15 K (Hartree): -381.932144
Enthalpy at 298.15 K (Hartree): -381.931199
Free energy at 298.15 K (Hartree): -381.974294
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1783.810421665
Atomization energy at 298.15 K (kcal/mol): -1795.428123291
Atomization enthalpy at 298.15 K (kcal/mol): -1806.0964038
Atomization free energy at 298.15 K (kcal/mol): -1655.375644599