Molecule SMILES: CC1(CC1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.01142, 0.96533, 0.93763
Dipole moment mu (Debye): 4.4284
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1376.4374
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -366.007438
Internal energy at 298.15 K (Hartree): -365.99813
Enthalpy at 298.15 K (Hartree): -365.997186
Free energy at 298.15 K (Hartree): -366.041873
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1974.393062582
Atomization energy at 298.15 K (kcal/mol): -1986.3282837621
Atomization enthalpy at 298.15 K (kcal/mol): -1997.590187785
Atomization free energy at 298.15 K (kcal/mol): -1840.0088726871