Molecule SMILES: CC12CC1(NCC2)C#N
Rotational constants A, B, C (GHz): 2.44286, 1.61493, 1.19932
Dipole moment mu (Debye): 4.4532
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1088.6974
Zero-point vibrational energy (Hartree): 0.160987
Internal energy at 0 K (Hartree): -382.079449
Internal energy at 298.15 K (Hartree): -382.071122
Enthalpy at 298.15 K (Hartree): -382.070178
Free energy at 298.15 K (Hartree): -382.111968
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1870.976441837
Atomization energy at 298.15 K (kcal/mol): -1882.6380690931
Atomization enthalpy at 298.15 K (kcal/mol): -1893.306977111
Atomization free energy at 298.15 K (kcal/mol): -1741.767318665