Molecule SMILES: CC1(C)C2CCC12C#N
Rotational constants A, B, C (GHz): 2.16496, 1.6602, 1.17856
Dipole moment mu (Debye): 4.3865
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1131.1028
Zero-point vibrational energy (Hartree): 0.170709
Internal energy at 0 K (Hartree): -366.01302
Internal energy at 298.15 K (Hartree): -366.004055
Enthalpy at 298.15 K (Hartree): -366.00311
Free energy at 298.15 K (Hartree): -366.046072
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1977.89581782
Atomization energy at 298.15 K (kcal/mol): -1990.0462745871
Atomization enthalpy at 298.15 K (kcal/mol): -2001.307551101
Atomization free energy at 298.15 K (kcal/mol): -1842.6437829781