Molecule SMILES: CC1(O)CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.07627, 1.58481, 1.19243
Dipole moment mu (Debye): 3.4094
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1100.0134
Zero-point vibrational energy (Hartree): 0.145669
Internal energy at 0 K (Hartree): -439.091117
Internal energy at 298.15 K (Hartree): -439.081744
Enthalpy at 298.15 K (Hartree): -439.0808
Free energy at 298.15 K (Hartree): -439.124799
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1753.8933025811
Atomization energy at 298.15 K (kcal/mol): -1764.0093751701
Atomization enthalpy at 298.15 K (kcal/mol): -1774.085287183
Atomization free energy at 298.15 K (kcal/mol): -1631.895512837