Molecule SMILES: OC1CC2NCC12C#N
Rotational constants A, B, C (GHz): 2.45891, 1.50899, 1.34063
Dipole moment mu (Debye): 4.338
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1025.8341
Zero-point vibrational energy (Hartree): 0.137634
Internal energy at 0 K (Hartree): -417.977085
Internal energy at 298.15 K (Hartree): -417.969325
Enthalpy at 298.15 K (Hartree): -417.968381
Free energy at 298.15 K (Hartree): -418.009287
Heat capacity at 298.15 K (cal/mol K): 30.179
Atomization energy at 0 K (kcal/mol): -1670.408877712
Atomization energy at 298.15 K (kcal/mol): -1680.648569574
Atomization enthalpy at 298.15 K (kcal/mol): -1690.131485582
Atomization free energy at 298.15 K (kcal/mol): -1554.115772287