Molecule SMILES: CC1CC11CC(C1)C#N
Rotational constants A, B, C (GHz): 4.48029, 0.86257, 0.81556
Dipole moment mu (Debye): 4.4267
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1455.0521
Zero-point vibrational energy (Hartree): 0.170799
Internal energy at 0 K (Hartree): -366.010782
Internal energy at 298.15 K (Hartree): -366.001812
Enthalpy at 298.15 K (Hartree): -366.000867
Free energy at 298.15 K (Hartree): -366.044817
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1976.4914526781
Atomization energy at 298.15 K (kcal/mol): -1988.6387719001
Atomization enthalpy at 298.15 K (kcal/mol): -1999.900048414
Atomization free energy at 298.15 K (kcal/mol): -1841.8562591831