Molecule SMILES: CCC1(CC#N)NC1C
Rotational constants A, B, C (GHz): 2.53051, 1.14575, 0.92209
Dipole moment mu (Debye): 4.1852
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1352.8397
Zero-point vibrational energy (Hartree): 0.1814
Internal energy at 0 K (Hartree): -383.270463
Internal energy at 298.15 K (Hartree): -383.260242
Enthalpy at 298.15 K (Hartree): -383.259298
Free energy at 298.15 K (Hartree): -383.306262
Heat capacity at 298.15 K (cal/mol K): 36.986
Atomization energy at 0 K (kcal/mol): -1990.496826049
Atomization energy at 298.15 K (kcal/mol): -2002.7470567471
Atomization enthalpy at 298.15 K (kcal/mol): -2014.601956775
Atomization free energy at 298.15 K (kcal/mol): -1849.9749706251