Molecule SMILES: CC1OC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.93196, 1.41936, 1.24404
Dipole moment mu (Debye): 4.159
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1047.9563
Zero-point vibrational energy (Hartree): 0.124001
Internal energy at 0 K (Hartree): -437.878758
Internal energy at 298.15 K (Hartree): -437.870774
Enthalpy at 298.15 K (Hartree): -437.86983
Free energy at 298.15 K (Hartree): -437.911731
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1620.9787387641
Atomization energy at 298.15 K (kcal/mol): -1630.189315866
Atomization enthalpy at 298.15 K (kcal/mol): -1639.079235869
Atomization free energy at 298.15 K (kcal/mol): -1511.907006911