Molecule SMILES: CC(C#N)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.45102, 1.25147, 0.96852
Dipole moment mu (Debye): 4.3062
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1237.3006
Zero-point vibrational energy (Hartree): 0.146027
Internal energy at 0 K (Hartree): -439.072913
Internal energy at 298.15 K (Hartree): -439.06328
Enthalpy at 298.15 K (Hartree): -439.062335
Free energy at 298.15 K (Hartree): -439.107893
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1742.4701287451
Atomization energy at 298.15 K (kcal/mol): -1752.4230489941
Atomization enthalpy at 298.15 K (kcal/mol): -1762.498333498
Atomization free energy at 298.15 K (kcal/mol): -1621.286845683