Molecule SMILES: CCN1CC1(C)CC#N
Rotational constants A, B, C (GHz): 4.35453, 0.80108, 0.75981
Dipole moment mu (Debye): 3.9177
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1567.9043
Zero-point vibrational energy (Hartree): 0.180626
Internal energy at 0 K (Hartree): -383.266629
Internal energy at 298.15 K (Hartree): -383.256409
Enthalpy at 298.15 K (Hartree): -383.255465
Free energy at 298.15 K (Hartree): -383.302217
Heat capacity at 298.15 K (cal/mol K): 36.993
Atomization energy at 0 K (kcal/mol): -1988.0909565431
Atomization energy at 298.15 K (kcal/mol): -2000.3418147501
Atomization enthalpy at 298.15 K (kcal/mol): -2012.196714778
Atomization free energy at 298.15 K (kcal/mol): -1847.43669672