Molecule SMILES: CCC1CC1(CC)C#N
Rotational constants A, B, C (GHz): 2.46152, 1.01344, 0.82772
Dipole moment mu (Debye): 4.3301
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1510.623
Zero-point vibrational energy (Hartree): 0.19289
Internal energy at 0 K (Hartree): -367.231322
Internal energy at 298.15 K (Hartree): -367.22088
Enthalpy at 298.15 K (Hartree): -367.219936
Free energy at 298.15 K (Hartree): -367.267081
Heat capacity at 298.15 K (cal/mol K): 37.833
Atomization energy at 0 K (kcal/mol): -2114.539667624
Atomization energy at 298.15 K (kcal/mol): -2127.5403990861
Atomization enthalpy at 298.15 K (kcal/mol): -2139.988295119
Atomization free energy at 298.15 K (kcal/mol): -1967.6153378731