Molecule SMILES: CC1(O)C2COC12C#N
Rotational constants A, B, C (GHz): 2.24637, 1.72726, 1.23119
Dipole moment mu (Debye): 4.1564
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1035.888
Zero-point vibrational energy (Hartree): 0.122585
Internal energy at 0 K (Hartree): -437.847355
Internal energy at 298.15 K (Hartree): -437.838866
Enthalpy at 298.15 K (Hartree): -437.837922
Free energy at 298.15 K (Hartree): -437.880114
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1601.2730736371
Atomization energy at 298.15 K (kcal/mol): -1610.1667586941
Atomization enthalpy at 298.15 K (kcal/mol): -1619.056678697
Atomization free energy at 298.15 K (kcal/mol): -1492.067054858