Molecule SMILES: CC(CC1CN1C)C#N
Rotational constants A, B, C (GHz): 2.94683, 0.87152, 0.79965
Dipole moment mu (Debye): 3.1048
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1522.4654
Zero-point vibrational energy (Hartree): 0.181513
Internal energy at 0 K (Hartree): -383.256312
Internal energy at 298.15 K (Hartree): -383.246261
Enthalpy at 298.15 K (Hartree): -383.245316
Free energy at 298.15 K (Hartree): -383.292084
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1981.61694619
Atomization energy at 298.15 K (kcal/mol): -1993.9738534181
Atomization enthalpy at 298.15 K (kcal/mol): -2005.828125937
Atomization free energy at 298.15 K (kcal/mol): -1841.0781480231