Molecule SMILES: CCC12CC(N1)C2C#N
Rotational constants A, B, C (GHz): 2.62507, 1.3279, 1.05289
Dipole moment mu (Debye): 5.4326
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1200.0603
Zero-point vibrational energy (Hartree): 0.160015
Internal energy at 0 K (Hartree): -382.022889
Internal energy at 298.15 K (Hartree): -382.014399
Enthalpy at 298.15 K (Hartree): -382.013455
Free energy at 298.15 K (Hartree): -382.056266
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1835.4845327971
Atomization energy at 298.15 K (kcal/mol): -1847.0438760861
Atomization enthalpy at 298.15 K (kcal/mol): -1857.712784104
Atomization free energy at 298.15 K (kcal/mol): -1706.8138123471