Molecule SMILES: CC1(C)C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.23668, 1.53394, 1.34323
Dipole moment mu (Debye): 4.4975
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1079.399
Zero-point vibrational energy (Hartree): 0.15918
Internal energy at 0 K (Hartree): -382.014909
Internal energy at 298.15 K (Hartree): -382.006151
Enthalpy at 298.15 K (Hartree): -382.005207
Free energy at 298.15 K (Hartree): -382.04824
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1830.4770109771
Atomization energy at 298.15 K (kcal/mol): -1841.8681818541
Atomization enthalpy at 298.15 K (kcal/mol): -1852.537089872
Atomization free energy at 298.15 K (kcal/mol): -1701.7774251131