Molecule SMILES: OC1C2CC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.28214, 1.24897, 1.0829
Dipole moment mu (Debye): 2.1984
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1107.4297
Zero-point vibrational energy (Hartree): 0.123732
Internal energy at 0 K (Hartree): -437.866471
Internal energy at 298.15 K (Hartree): -437.857888
Enthalpy at 298.15 K (Hartree): -437.856944
Free energy at 298.15 K (Hartree): -437.899781
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1613.2685356811
Atomization energy at 298.15 K (kcal/mol): -1622.103234892
Atomization enthalpy at 298.15 K (kcal/mol): -1630.993154895
Atomization free energy at 298.15 K (kcal/mol): -1504.4082743611