Molecule SMILES: CC12C3C4N3C1C24C#N
Rotational constants A, B, C (GHz): 2.87487, 1.69773, 1.2824
Dipole moment mu (Debye): 3.6023
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 973.5713
Zero-point vibrational energy (Hartree): 0.112303
Internal energy at 0 K (Hartree): -379.566661
Internal energy at 298.15 K (Hartree): -379.559364
Enthalpy at 298.15 K (Hartree): -379.55842
Free energy at 298.15 K (Hartree): -379.598381
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1549.882596573
Atomization energy at 298.15 K (kcal/mol): -1558.6363471231
Atomization enthalpy at 298.15 K (kcal/mol): -1566.933271121
Atomization free energy at 298.15 K (kcal/mol): -1446.9140172541