Molecule SMILES: CCC(O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.28021, 1.32699, 0.93969
Dipole moment mu (Debye): 2.5734
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1267.0397
Zero-point vibrational energy (Hartree): 0.145563
Internal energy at 0 K (Hartree): -439.075073
Internal energy at 298.15 K (Hartree): -439.065545
Enthalpy at 298.15 K (Hartree): -439.064601
Free energy at 298.15 K (Hartree): -439.109599
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -1743.825548185
Atomization energy at 298.15 K (kcal/mol): -1753.844356879
Atomization enthalpy at 298.15 K (kcal/mol): -1763.920268892
Atomization free energy at 298.15 K (kcal/mol): -1622.357376037