Molecule SMILES: CC1C(C#N)C1(O)CO
Rotational constants A, B, C (GHz): 2.30387, 1.29277, 1.04278
Dipole moment mu (Debye): 3.0633
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1210.7316
Zero-point vibrational energy (Hartree): 0.14529
Internal energy at 0 K (Hartree): -439.083299
Internal energy at 298.15 K (Hartree): -439.073314
Enthalpy at 298.15 K (Hartree): -439.07237
Free energy at 298.15 K (Hartree): -439.118176
Heat capacity at 298.15 K (cal/mol K): 35.767
Atomization energy at 0 K (kcal/mol): -1748.9874372191
Atomization energy at 298.15 K (kcal/mol): -1758.7194743
Atomization enthalpy at 298.15 K (kcal/mol): -1768.795386313
Atomization free energy at 298.15 K (kcal/mol): -1627.73952073