Molecule SMILES: OC1(CCC2OC12)C#N
Rotational constants A, B, C (GHz): 2.65793, 1.51546, 1.34079
Dipole moment mu (Debye): 2.3921
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 998.5578
Zero-point vibrational energy (Hartree): 0.124379
Internal energy at 0 K (Hartree): -437.883972
Internal energy at 298.15 K (Hartree): -437.876079
Enthalpy at 298.15 K (Hartree): -437.875135
Free energy at 298.15 K (Hartree): -437.916256
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1624.2505706901
Atomization energy at 298.15 K (kcal/mol): -1633.518251111
Atomization enthalpy at 298.15 K (kcal/mol): -1642.408171114
Atomization free energy at 298.15 K (kcal/mol): -1514.746485136