Molecule SMILES: CCC1C(C)N1CC#N
Rotational constants A, B, C (GHz): 3.41432, 0.8855, 0.80514
Dipole moment mu (Debye): 4.831
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1500.2402
Zero-point vibrational energy (Hartree): 0.180988
Internal energy at 0 K (Hartree): -383.255172
Internal energy at 298.15 K (Hartree): -383.244852
Enthalpy at 298.15 K (Hartree): -383.243907
Free energy at 298.15 K (Hartree): -383.291401
Heat capacity at 298.15 K (cal/mol K): 36.692
Atomization energy at 0 K (kcal/mol): -1980.9015859301
Atomization energy at 298.15 K (kcal/mol): -1993.089693237
Atomization enthalpy at 298.15 K (kcal/mol): -2004.943965756
Atomization free energy at 298.15 K (kcal/mol): -1840.6495593761