Molecule SMILES: CC1(CC#N)C(O)C1O
Rotational constants A, B, C (GHz): 3.05016, 1.01906, 0.95578
Dipole moment mu (Debye): 5.5886
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1280.804
Zero-point vibrational energy (Hartree): 0.145318
Internal energy at 0 K (Hartree): -439.074041
Internal energy at 298.15 K (Hartree): -439.064203
Enthalpy at 298.15 K (Hartree): -439.063259
Free energy at 298.15 K (Hartree): -439.108857
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1743.1779588971
Atomization energy at 298.15 K (kcal/mol): -1753.0022398011
Atomization enthalpy at 298.15 K (kcal/mol): -1763.0781518141
Atomization free energy at 298.15 K (kcal/mol): -1621.891764359