Molecule SMILES: CC1C2C3N2CC13C#N
Rotational constants A, B, C (GHz): 2.5988, 1.64529, 1.28405
Dipole moment mu (Debye): 3.06
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1017.4944
Zero-point vibrational energy (Hartree): 0.136955
Internal energy at 0 K (Hartree): -380.819672
Internal energy at 298.15 K (Hartree): -380.81211
Enthalpy at 298.15 K (Hartree): -380.811166
Free energy at 298.15 K (Hartree): -380.851596
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1708.3066562581
Atomization energy at 298.15 K (kcal/mol): -1718.6712224111
Atomization enthalpy at 298.15 K (kcal/mol): -1728.154138419
Atomization free energy at 298.15 K (kcal/mol): -1592.095127003