Molecule SMILES: CC1OC1C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.14994, 1.42235, 1.19835
Dipole moment mu (Debye): 3.6899
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1143.148
Zero-point vibrational energy (Hartree): 0.144354
Internal energy at 0 K (Hartree): -439.074957
Internal energy at 298.15 K (Hartree): -439.065036
Enthalpy at 298.15 K (Hartree): -439.064092
Free energy at 298.15 K (Hartree): -439.11012
Heat capacity at 298.15 K (cal/mol K): 35.784
Atomization energy at 0 K (kcal/mol): -1743.7527571411
Atomization energy at 298.15 K (kcal/mol): -1753.5249547981
Atomization enthalpy at 298.15 K (kcal/mol): -1763.600866811
Atomization free energy at 298.15 K (kcal/mol): -1622.684308226