Molecule SMILES: CC12CC(C#N)C1(C)N2
Rotational constants A, B, C (GHz): 2.67821, 1.31005, 1.13512
Dipole moment mu (Debye): 3.887
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1164.087
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -382.058303
Internal energy at 298.15 K (Hartree): -382.049273
Enthalpy at 298.15 K (Hartree): -382.048329
Free energy at 298.15 K (Hartree): -382.091736
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1857.7071365231
Atomization energy at 298.15 K (kcal/mol): -1868.9276249521
Atomization enthalpy at 298.15 K (kcal/mol): -1879.59653297
Atomization free energy at 298.15 K (kcal/mol): -1729.0715565771