Molecule SMILES: CCC1(NC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.10202, 1.46469, 1.01091
Dipole moment mu (Debye): 3.1333
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1271.3915
Zero-point vibrational energy (Hartree): 0.180588
Internal energy at 0 K (Hartree): -383.278426
Internal energy at 298.15 K (Hartree): -383.268033
Enthalpy at 298.15 K (Hartree): -383.267089
Free energy at 298.15 K (Hartree): -383.313444
Heat capacity at 298.15 K (cal/mol K): 38.088
Atomization energy at 0 K (kcal/mol): -1995.4936802161
Atomization energy at 298.15 K (kcal/mol): -2007.6359793661
Atomization enthalpy at 298.15 K (kcal/mol): -2019.490879394
Atomization free energy at 298.15 K (kcal/mol): -1854.481740263