Molecule SMILES: CCC1CC1(OC)C#N
Rotational constants A, B, C (GHz): 2.58108, 1.06835, 0.87495
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1414.8502
Zero-point vibrational energy (Hartree): 0.168782
Internal energy at 0 K (Hartree): -403.142753
Internal energy at 298.15 K (Hartree): -403.132602
Enthalpy at 298.15 K (Hartree): -403.131658
Free energy at 298.15 K (Hartree): -403.178134
Heat capacity at 298.15 K (cal/mol K): 36.237
Atomization energy at 0 K (kcal/mol): -1922.6285901541
Atomization energy at 298.15 K (kcal/mol): -1934.0341937381
Atomization enthalpy at 298.15 K (kcal/mol): -1945.296097761
Atomization free energy at 298.15 K (kcal/mol): -1788.5820001011