Molecule SMILES: CCC1(C)NC1CC#N
Rotational constants A, B, C (GHz): 3.50424, 0.81745, 0.74665
Dipole moment mu (Debye): 4.7807
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1587.9332
Zero-point vibrational energy (Hartree): 0.181442
Internal energy at 0 K (Hartree): -383.27283
Internal energy at 298.15 K (Hartree): -383.26261
Enthalpy at 298.15 K (Hartree): -383.261666
Free energy at 298.15 K (Hartree): -383.30869
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1991.982139852
Atomization energy at 298.15 K (kcal/mol): -2004.2329980591
Atomization enthalpy at 298.15 K (kcal/mol): -2016.087898087
Atomization free energy at 298.15 K (kcal/mol): -1851.498562477