Molecule SMILES: CC12NC1CC2(C)C#N
Rotational constants A, B, C (GHz): 2.36963, 1.53016, 1.33402
Dipole moment mu (Debye): 3.4966
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1070.7734
Zero-point vibrational energy (Hartree): 0.158749
Internal energy at 0 K (Hartree): -382.052985
Internal energy at 298.15 K (Hartree): -382.044062
Enthalpy at 298.15 K (Hartree): -382.043118
Free energy at 298.15 K (Hartree): -382.08602
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -1854.370043661
Atomization energy at 298.15 K (kcal/mol): -1865.6576755531
Atomization enthalpy at 298.15 K (kcal/mol): -1876.326583571
Atomization free energy at 298.15 K (kcal/mol): -1725.4847151331