Molecule SMILES: CC1N2C3CC2C13C#N
Rotational constants A, B, C (GHz): 2.28502, 1.86256, 1.21646
Dipole moment mu (Debye): 2.4361
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1037.7102
Zero-point vibrational energy (Hartree): 0.136423
Internal energy at 0 K (Hartree): -380.791316
Internal energy at 298.15 K (Hartree): -380.783709
Enthalpy at 298.15 K (Hartree): -380.782765
Free energy at 298.15 K (Hartree): -380.823317
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1690.513011054
Atomization energy at 298.15 K (kcal/mol): -1700.8493393021
Atomization enthalpy at 298.15 K (kcal/mol): -1710.33225531
Atomization free energy at 298.15 K (kcal/mol): -1574.349799992