Molecule SMILES: CC(C)C1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.09486, 1.37243, 1.03811
Dipole moment mu (Debye): 3.0685
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1266.1662
Zero-point vibrational energy (Hartree): 0.180741
Internal energy at 0 K (Hartree): -383.260771
Internal energy at 298.15 K (Hartree): -383.250517
Enthalpy at 298.15 K (Hartree): -383.249573
Free energy at 298.15 K (Hartree): -383.29587
Heat capacity at 298.15 K (cal/mol K): 37.229
Atomization energy at 0 K (kcal/mol): -1984.415008821
Atomization energy at 298.15 K (kcal/mol): -1996.6445317221
Atomization enthalpy at 298.15 K (kcal/mol): -2008.49943175
Atomization free energy at 298.15 K (kcal/mol): -1843.4538970971