Molecule SMILES: CC12CC(C1)C2C#N
Rotational constants A, B, C (GHz): 3.39443, 1.84236, 1.50296
Dipole moment mu (Debye): 4.1177
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 890.8252
Zero-point vibrational energy (Hartree): 0.143151
Internal energy at 0 K (Hartree): -326.702028
Internal energy at 298.15 K (Hartree): -326.694826
Enthalpy at 298.15 K (Hartree): -326.693882
Free energy at 298.15 K (Hartree): -326.733232
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1686.936209754
Atomization energy at 298.15 K (kcal/mol): -1697.526679147
Atomization enthalpy at 298.15 K (kcal/mol): -1707.010222664
Atomization free energy at 298.15 K (kcal/mol): -1573.022618457