Molecule SMILES: CC12CC1CC2(C)C#N
Rotational constants A, B, C (GHz): 2.34089, 1.52547, 1.32641
Dipole moment mu (Debye): 3.8506
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1092.2526
Zero-point vibrational energy (Hartree): 0.170185
Internal energy at 0 K (Hartree): -366.011034
Internal energy at 298.15 K (Hartree): -366.001972
Enthalpy at 298.15 K (Hartree): -366.001028
Free energy at 298.15 K (Hartree): -366.044168
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1976.6495849461
Atomization energy at 298.15 K (kcal/mol): -1988.7391733401
Atomization enthalpy at 298.15 K (kcal/mol): -2000.001077363
Atomization free energy at 298.15 K (kcal/mol): -1841.4490058421