Molecule SMILES: CCC1(C)C(C#N)N1C
Rotational constants A, B, C (GHz): 2.1477, 1.22955, 1.18387
Dipole moment mu (Debye): 3.3624
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1243.7288
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -383.264309
Internal energy at 298.15 K (Hartree): -383.253967
Enthalpy at 298.15 K (Hartree): -383.253022
Free energy at 298.15 K (Hartree): -383.299216
Heat capacity at 298.15 K (cal/mol K): 37.731
Atomization energy at 0 K (kcal/mol): -1986.6351356631
Atomization energy at 298.15 K (kcal/mol): -1998.8094377721
Atomization enthalpy at 298.15 K (kcal/mol): -2010.663710291
Atomization free energy at 298.15 K (kcal/mol): -1845.5535422111