Molecule SMILES: CC1C2CC(C)C12C#N
Rotational constants A, B, C (GHz): 2.07844, 1.44879, 1.22069
Dipole moment mu (Debye): 4.4532
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1167.3425
Zero-point vibrational energy (Hartree): 0.171028
Internal energy at 0 K (Hartree): -366.010061
Internal energy at 298.15 K (Hartree): -366.001015
Enthalpy at 298.15 K (Hartree): -366.000071
Free energy at 298.15 K (Hartree): -366.04344
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1976.0390186891
Atomization energy at 298.15 K (kcal/mol): -1988.1386472271
Atomization enthalpy at 298.15 K (kcal/mol): -1999.40055125
Atomization free energy at 298.15 K (kcal/mol): -1840.99217929