Molecule SMILES: CC1(NC1C#C)C#N
Rotational constants A, B, C (GHz): 4.46302, 1.32312, 1.2321
Dipole moment mu (Debye): 2.6812
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 987.7715
Zero-point vibrational energy (Hartree): 0.105532
Internal energy at 0 K (Hartree): -341.538063
Internal energy at 298.15 K (Hartree): -341.529923
Enthalpy at 298.15 K (Hartree): -341.528978
Free energy at 298.15 K (Hartree): -341.570421
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1435.785145139
Atomization energy at 298.15 K (kcal/mol): -1443.120725349
Atomization enthalpy at 298.15 K (kcal/mol): -1450.824653342
Atomization free energy at 298.15 K (kcal/mol): -1342.344034967