Molecule SMILES: CC12CC1C(CC#N)C2
Rotational constants A, B, C (GHz): 4.39973, 0.88826, 0.81067
Dipole moment mu (Debye): 4.3261
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1443.8053
Zero-point vibrational energy (Hartree): 0.171063
Internal energy at 0 K (Hartree): -366.009047
Internal energy at 298.15 K (Hartree): -366.000183
Enthalpy at 298.15 K (Hartree): -365.999238
Free energy at 298.15 K (Hartree): -366.042835
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1975.4027245631
Atomization energy at 298.15 K (kcal/mol): -1987.6165597391
Atomization enthalpy at 298.15 K (kcal/mol): -1998.877836253
Atomization free energy at 298.15 K (kcal/mol): -1840.6125363451