Molecule SMILES: CC1C2(C)CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.87458, 1.31064, 1.06632
Dipole moment mu (Debye): 4.8433
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1182.8402
Zero-point vibrational energy (Hartree): 0.159113
Internal energy at 0 K (Hartree): -382.027644
Internal energy at 298.15 K (Hartree): -382.01884
Enthalpy at 298.15 K (Hartree): -382.017896
Free energy at 298.15 K (Hartree): -382.060765
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1838.4683380921
Atomization energy at 298.15 K (kcal/mol): -1849.8306435551
Atomization enthalpy at 298.15 K (kcal/mol): -1860.499551573
Atomization free energy at 298.15 K (kcal/mol): -1709.6369753381