Molecule SMILES: CN1C2CC1C2(C)C#N
Rotational constants A, B, C (GHz): 3.11334, 1.43385, 1.11822
Dipole moment mu (Debye): 3.6032
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1114.7693
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -381.994825
Internal energy at 298.15 K (Hartree): -381.9859
Enthalpy at 298.15 K (Hartree): -381.984955
Free energy at 298.15 K (Hartree): -382.02906
Heat capacity at 298.15 K (cal/mol K): 33.342
Atomization energy at 0 K (kcal/mol): -1817.874120221
Atomization energy at 298.15 K (kcal/mol): -1829.1604970951
Atomization enthalpy at 298.15 K (kcal/mol): -1839.828777604
Atomization free energy at 298.15 K (kcal/mol): -1689.7418024931