Molecule SMILES: C1CC12CC(C2)C#N
Rotational constants A, B, C (GHz): 6.60732, 1.12446, 1.09546
Dipole moment mu (Debye): 4.2439
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1099.5174
Zero-point vibrational energy (Hartree): 0.142931
Internal energy at 0 K (Hartree): -326.719074
Internal energy at 298.15 K (Hartree): -326.711612
Enthalpy at 298.15 K (Hartree): -326.710668
Free energy at 298.15 K (Hartree): -326.751114
Heat capacity at 298.15 K (cal/mol K): 28.221
Atomization energy at 0 K (kcal/mol): -1697.632728168
Atomization energy at 298.15 K (kcal/mol): -1708.060045221
Atomization enthalpy at 298.15 K (kcal/mol): -1717.543588738
Atomization free energy at 298.15 K (kcal/mol): -1584.243734395