Molecule SMILES: CC12CC1(CC#N)CC2
Rotational constants A, B, C (GHz): 3.23504, 1.0699, 0.94584
Dipole moment mu (Debye): 4.3027
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1307.5776
Zero-point vibrational energy (Hartree): 0.170711
Internal energy at 0 K (Hartree): -366.011146
Internal energy at 298.15 K (Hartree): -366.002127
Enthalpy at 298.15 K (Hartree): -366.001183
Free energy at 298.15 K (Hartree): -366.045179
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1976.7198659541
Atomization energy at 298.15 K (kcal/mol): -1988.8364372351
Atomization enthalpy at 298.15 K (kcal/mol): -2000.098341258
Atomization free energy at 298.15 K (kcal/mol): -1842.0834174411