Molecule SMILES: COC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.02766, 1.54838, 1.14087
Dipole moment mu (Debye): 2.411
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1144.7881
Zero-point vibrational energy (Hartree): 0.145741
Internal energy at 0 K (Hartree): -439.070911
Internal energy at 298.15 K (Hartree): -439.061474
Enthalpy at 298.15 K (Hartree): -439.06053
Free energy at 298.15 K (Hartree): -439.105223
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1741.2138557271
Atomization energy at 298.15 K (kcal/mol): -1751.2897677401
Atomization enthalpy at 298.15 K (kcal/mol): -1761.365679753
Atomization free energy at 298.15 K (kcal/mol): -1619.6113966531