Molecule SMILES: c1cn(cn1)CCC#N
Rotational constants A, B, C (GHz): 6.71641, 0.74465, 0.7074
Dipole moment mu (Debye): 1.1626
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1517.0002
Zero-point vibrational energy (Hartree): 0.126521
Internal energy at 0 K (Hartree): -396.977098
Internal energy at 298.15 K (Hartree): -396.969008
Enthalpy at 298.15 K (Hartree): -396.968064
Free energy at 298.15 K (Hartree): -397.011124
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1658.488716748
Atomization energy at 298.15 K (kcal/mol): -1667.632777896
Atomization enthalpy at 298.15 K (kcal/mol): -1676.522697899
Atomization free energy at 298.15 K (kcal/mol): -1549.973585378