Molecule SMILES: CC(C#N)C1(C)CN1C
Rotational constants A, B, C (GHz): 2.06297, 1.39059, 1.14149
Dipole moment mu (Debye): 3.9845
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1220.7019
Zero-point vibrational energy (Hartree): 0.180554
Internal energy at 0 K (Hartree): -383.261512
Internal energy at 298.15 K (Hartree): -383.251282
Enthalpy at 298.15 K (Hartree): -383.250338
Free energy at 298.15 K (Hartree): -383.296388
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -1984.87999299
Atomization energy at 298.15 K (kcal/mol): -1997.1245761071
Atomization enthalpy at 298.15 K (kcal/mol): -2008.979476135
Atomization free energy at 298.15 K (kcal/mol): -1843.778946759