Molecule SMILES: CC1(O)CC1C(O)C#N
Rotational constants A, B, C (GHz): 3.02456, 1.00096, 0.88717
Dipole moment mu (Debye): 4.308
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1337.8491
Zero-point vibrational energy (Hartree): 0.144771
Internal energy at 0 K (Hartree): -439.074518
Internal energy at 298.15 K (Hartree): -439.064566
Enthalpy at 298.15 K (Hartree): -439.063622
Free energy at 298.15 K (Hartree): -439.109502
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1743.4772806901
Atomization energy at 298.15 K (kcal/mol): -1753.230025568
Atomization enthalpy at 298.15 K (kcal/mol): -1763.305937581
Atomization free energy at 298.15 K (kcal/mol): -1622.2965076641