Molecule SMILES: CC1CC1N(C)CC#N
Rotational constants A, B, C (GHz): 3.09619, 0.90968, 0.85875
Dipole moment mu (Debye): 4.1404
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1454.2609
Zero-point vibrational energy (Hartree): 0.181366
Internal energy at 0 K (Hartree): -383.25719
Internal energy at 298.15 K (Hartree): -383.247244
Enthalpy at 298.15 K (Hartree): -383.2463
Free energy at 298.15 K (Hartree): -383.292256
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1982.167899092
Atomization energy at 298.15 K (kcal/mol): -1994.5906947651
Atomization enthalpy at 298.15 K (kcal/mol): -2006.445594793
Atomization free energy at 298.15 K (kcal/mol): -1841.186079571