Molecule SMILES: CN1C2CC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.30177, 1.45398, 1.39697
Dipole moment mu (Debye): 3.4006
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1077.3316
Zero-point vibrational energy (Hartree): 0.15839
Internal energy at 0 K (Hartree): -382.011798
Internal energy at 298.15 K (Hartree): -382.002995
Enthalpy at 298.15 K (Hartree): -382.002051
Free energy at 298.15 K (Hartree): -382.044901
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1828.524830478
Atomization energy at 298.15 K (kcal/mol): -1839.8877634501
Atomization enthalpy at 298.15 K (kcal/mol): -1850.556671468
Atomization free energy at 298.15 K (kcal/mol): -1699.682172562