Molecule SMILES: CC1C2(C)CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.92161, 1.28159, 1.05518
Dipole moment mu (Debye): 4.5669
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1205.8577
Zero-point vibrational energy (Hartree): 0.17084
Internal energy at 0 K (Hartree): -365.994635
Internal energy at 298.15 K (Hartree): -365.98577
Enthalpy at 298.15 K (Hartree): -365.984826
Free energy at 298.15 K (Hartree): -366.027763
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1966.3590648551
Atomization energy at 298.15 K (kcal/mol): -1978.5722725221
Atomization enthalpy at 298.15 K (kcal/mol): -1989.834176545
Atomization free energy at 298.15 K (kcal/mol): -1831.1547206971