Molecule SMILES: CC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.81513, 1.96336, 1.35383
Dipole moment mu (Debye): 4.7669
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 949.1863
Zero-point vibrational energy (Hartree): 0.155592
Internal energy at 0 K (Hartree): -344.004242
Internal energy at 298.15 K (Hartree): -343.996208
Enthalpy at 298.15 K (Hartree): -343.995264
Free energy at 298.15 K (Hartree): -344.037063
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1727.631423422
Atomization energy at 298.15 K (kcal/mol): -1738.5877305621
Atomization enthalpy at 298.15 K (kcal/mol): -1748.664270084
Atomization free energy at 298.15 K (kcal/mol): -1607.738926373