Molecule SMILES: CCC1N(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.5237, 1.06191, 0.9745
Dipole moment mu (Debye): 5.184
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1366.5382
Zero-point vibrational energy (Hartree): 0.180158
Internal energy at 0 K (Hartree): -383.260146
Internal energy at 298.15 K (Hartree): -383.249551
Enthalpy at 298.15 K (Hartree): -383.248607
Free energy at 298.15 K (Hartree): -383.295811
Heat capacity at 298.15 K (cal/mol K): 37.935
Atomization energy at 0 K (kcal/mol): -1984.0228156961
Atomization energy at 298.15 K (kcal/mol): -1996.0383580281
Atomization enthalpy at 298.15 K (kcal/mol): -2007.893258056
Atomization free energy at 298.15 K (kcal/mol): -1843.4168740661