Molecule SMILES: CC12CC(C1)N2CC#N
Rotational constants A, B, C (GHz): 3.40322, 1.10381, 0.98196
Dipole moment mu (Debye): 4.9144
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1254.2378
Zero-point vibrational energy (Hartree): 0.15888
Internal energy at 0 K (Hartree): -382.011258
Internal energy at 298.15 K (Hartree): -382.002763
Enthalpy at 298.15 K (Hartree): -382.001819
Free energy at 298.15 K (Hartree): -382.044852
Heat capacity at 298.15 K (cal/mol K): 32.357
Atomization energy at 0 K (kcal/mol): -1828.185975618
Atomization energy at 298.15 K (kcal/mol): -1839.7421813621
Atomization enthalpy at 298.15 K (kcal/mol): -1850.41108938
Atomization free energy at 298.15 K (kcal/mol): -1699.6514246211