Molecule SMILES: CC1CC2(C#N)C1N2C
Rotational constants A, B, C (GHz): 2.2248, 1.46413, 1.05442
Dipole moment mu (Debye): 5.0361
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1203.2591
Zero-point vibrational energy (Hartree): 0.158735
Internal energy at 0 K (Hartree): -382.042539
Internal energy at 298.15 K (Hartree): -382.033654
Enthalpy at 298.15 K (Hartree): -382.03271
Free energy at 298.15 K (Hartree): -382.075896
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1847.815084647
Atomization energy at 298.15 K (kcal/mol): -1859.1265618811
Atomization enthalpy at 298.15 K (kcal/mol): -1869.795469899
Atomization free energy at 298.15 K (kcal/mol): -1719.1318140171