Molecule SMILES: CCC12CC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.35928, 1.03551, 0.91829
Dipole moment mu (Debye): 4.8258
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1330.1166
Zero-point vibrational energy (Hartree): 0.159526
Internal energy at 0 K (Hartree): -382.044944
Internal energy at 298.15 K (Hartree): -382.036177
Enthalpy at 298.15 K (Hartree): -382.035233
Free energy at 298.15 K (Hartree): -382.078729
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1849.324243792
Atomization energy at 298.15 K (kcal/mol): -1860.7097670881
Atomization enthalpy at 298.15 K (kcal/mol): -1871.378675106
Atomization free energy at 298.15 K (kcal/mol): -1720.9095470141