Molecule SMILES: CC12C3CN(C13)C2C#N
Rotational constants A, B, C (GHz): 2.56935, 1.74595, 1.29749
Dipole moment mu (Debye): 4.3969
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1003.8112
Zero-point vibrational energy (Hartree): 0.136754
Internal energy at 0 K (Hartree): -380.808823
Internal energy at 298.15 K (Hartree): -380.801234
Enthalpy at 298.15 K (Hartree): -380.80029
Free energy at 298.15 K (Hartree): -380.84074
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1701.4988111171
Atomization energy at 298.15 K (kcal/mol): -1711.8464345271
Atomization enthalpy at 298.15 K (kcal/mol): -1721.329350535
Atomization free energy at 298.15 K (kcal/mol): -1585.282889299