Molecule SMILES: CC(C#N)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.05328, 1.31789, 1.11119
Dipole moment mu (Debye): 3.4967
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1253.0424
Zero-point vibrational energy (Hartree): 0.181095
Internal energy at 0 K (Hartree): -383.275399
Internal energy at 298.15 K (Hartree): -383.265109
Enthalpy at 298.15 K (Hartree): -383.264165
Free energy at 298.15 K (Hartree): -383.310551
Heat capacity at 298.15 K (cal/mol K): 37.667
Atomization energy at 0 K (kcal/mol): -1993.594210473
Atomization energy at 298.15 K (kcal/mol): -2005.8011430501
Atomization enthalpy at 298.15 K (kcal/mol): -2017.656043078
Atomization free energy at 298.15 K (kcal/mol): -1852.666356726