Molecule SMILES: OC1(CC2OCC12)C#N
Rotational constants A, B, C (GHz): 3.4613, 1.27832, 1.18086
Dipole moment mu (Debye): 1.6764
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1059.3955
Zero-point vibrational energy (Hartree): 0.123895
Internal energy at 0 K (Hartree): -437.851987
Internal energy at 298.15 K (Hartree): -437.844011
Enthalpy at 298.15 K (Hartree): -437.843067
Free energy at 298.15 K (Hartree): -437.884722
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1604.1796953251
Atomization energy at 298.15 K (kcal/mol): -1613.395292499
Atomization enthalpy at 298.15 K (kcal/mol): -1622.285212502
Atomization free energy at 298.15 K (kcal/mol): -1494.9586163301