Molecule SMILES: COC1CCC1(N)C#N
Rotational constants A, B, C (GHz): 1.97408, 1.52564, 1.12295
Dipole moment mu (Debye): 2.2878
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1175.5362
Zero-point vibrational energy (Hartree): 0.158715
Internal energy at 0 K (Hartree): -419.194524
Internal energy at 298.15 K (Hartree): -419.184888
Enthalpy at 298.15 K (Hartree): -419.183944
Free energy at 298.15 K (Hartree): -419.229047
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1806.5111872491
Atomization energy at 298.15 K (kcal/mol): -1817.3507777151
Atomization enthalpy at 298.15 K (kcal/mol): -1828.019685733
Atomization free energy at 298.15 K (kcal/mol): -1678.303568441