Molecule SMILES: CC(C#N)C1C(C)N1C
Rotational constants A, B, C (GHz): 2.32136, 1.26922, 0.95265
Dipole moment mu (Debye): 4.4744
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1310.172
Zero-point vibrational energy (Hartree): 0.18073
Internal energy at 0 K (Hartree): -383.256856
Internal energy at 298.15 K (Hartree): -383.246435
Enthalpy at 298.15 K (Hartree): -383.245491
Free energy at 298.15 K (Hartree): -383.292379
Heat capacity at 298.15 K (cal/mol K): 37.368
Atomization energy at 0 K (kcal/mol): -1981.9583110861
Atomization energy at 298.15 K (kcal/mol): -1994.0830399841
Atomization enthalpy at 298.15 K (kcal/mol): -2005.937940012
Atomization free energy at 298.15 K (kcal/mol): -1841.263263178