Molecule SMILES: CN1CC1(C)CCC#N
Rotational constants A, B, C (GHz): 3.36807, 0.79318, 0.76726
Dipole moment mu (Debye): 5.1445
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1580.8438
Zero-point vibrational energy (Hartree): 0.180938
Internal energy at 0 K (Hartree): -383.263385
Internal energy at 298.15 K (Hartree): -383.253165
Enthalpy at 298.15 K (Hartree): -383.252221
Free energy at 298.15 K (Hartree): -383.299065
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1986.0553173471
Atomization energy at 298.15 K (kcal/mol): -1998.3061755541
Atomization enthalpy at 298.15 K (kcal/mol): -2010.161075582
Atomization free energy at 298.15 K (kcal/mol): -1845.458788352