Molecule SMILES: CC12CC(C1)C2CC#N
Rotational constants A, B, C (GHz): 2.95236, 1.2125, 1.01852
Dipole moment mu (Debye): 3.8395
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1227.1355
Zero-point vibrational energy (Hartree): 0.171386
Internal energy at 0 K (Hartree): -365.986843
Internal energy at 298.15 K (Hartree): -365.978266
Enthalpy at 298.15 K (Hartree): -365.977322
Free energy at 298.15 K (Hartree): -366.020488
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1961.4695147271
Atomization energy at 298.15 K (kcal/mol): -1973.8634449861
Atomization enthalpy at 298.15 K (kcal/mol): -1985.125349009
Atomization free energy at 298.15 K (kcal/mol): -1826.5895927221