Molecule SMILES: CC(O)CC1OC1C#N
Rotational constants A, B, C (GHz): 2.59934, 0.97872, 0.80741
Dipole moment mu (Debye): 3.4804
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1435.9141
Zero-point vibrational energy (Hartree): 0.145352
Internal energy at 0 K (Hartree): -439.073934
Internal energy at 298.15 K (Hartree): -439.064281
Enthalpy at 298.15 K (Hartree): -439.063337
Free energy at 298.15 K (Hartree): -439.109475
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1743.1108154341
Atomization energy at 298.15 K (kcal/mol): -1753.0511855031
Atomization enthalpy at 298.15 K (kcal/mol): -1763.127097516
Atomization free energy at 298.15 K (kcal/mol): -1622.279564921