Molecule SMILES: CC1CC1NCC#N
Rotational constants A, B, C (GHz): 4.9484, 0.95644, 0.86638
Dipole moment mu (Debye): 4.3485
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1325.6978
Zero-point vibrational energy (Hartree): 0.153479
Internal energy at 0 K (Hartree): -343.969785
Internal energy at 298.15 K (Hartree): -343.960992
Enthalpy at 298.15 K (Hartree): -343.960048
Free energy at 298.15 K (Hartree): -344.003897
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1706.009345809
Atomization energy at 298.15 K (kcal/mol): -1716.489373618
Atomization enthalpy at 298.15 K (kcal/mol): -1726.56591314
Atomization free energy at 298.15 K (kcal/mol): -1586.926962879