Molecule SMILES: CCC1CC(C)C1C#N
Rotational constants A, B, C (GHz): 2.30339, 1.21252, 0.90792
Dipole moment mu (Debye): 3.9512
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1387.5771
Zero-point vibrational energy (Hartree): 0.193721
Internal energy at 0 K (Hartree): -367.234114
Internal energy at 298.15 K (Hartree): -367.224166
Enthalpy at 298.15 K (Hartree): -367.223222
Free energy at 298.15 K (Hartree): -367.269221
Heat capacity at 298.15 K (cal/mol K): 36.531
Atomization energy at 0 K (kcal/mol): -2116.291672752
Atomization energy at 298.15 K (kcal/mol): -2129.6023936601
Atomization enthalpy at 298.15 K (kcal/mol): -2142.050289693
Atomization free energy at 298.15 K (kcal/mol): -1968.9582071331