Molecule SMILES: C1CC12CC(C2)CC#N
Rotational constants A, B, C (GHz): 4.9135, 0.78698, 0.73922
Dipole moment mu (Debye): 4.0159
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1551.4234
Zero-point vibrational energy (Hartree): 0.171196
Internal energy at 0 K (Hartree): -366.007323
Internal energy at 298.15 K (Hartree): -365.998544
Enthalpy at 298.15 K (Hartree): -365.9976
Free energy at 298.15 K (Hartree): -366.0415
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1974.320899047
Atomization energy at 298.15 K (kcal/mol): -1986.588072488
Atomization enthalpy at 298.15 K (kcal/mol): -1997.849976511
Atomization free energy at 298.15 K (kcal/mol): -1839.77481183