Molecule SMILES: CC(O)C(C)(O)CC#N
Rotational constants A, B, C (GHz): 2.96885, 1.02304, 0.92556
Dipole moment mu (Debye): 4.5746
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1334.2125
Zero-point vibrational energy (Hartree): 0.167359
Internal energy at 0 K (Hartree): -440.303917
Internal energy at 298.15 K (Hartree): -440.293189
Enthalpy at 298.15 K (Hartree): -440.292245
Free energy at 298.15 K (Hartree): -440.339225
Heat capacity at 298.15 K (cal/mol K): 39.371
Atomization energy at 0 K (kcal/mol): -1887.0845978671
Atomization energy at 298.15 K (kcal/mol): -1898.127501249
Atomization enthalpy at 298.15 K (kcal/mol): -1909.389405272
Atomization free energy at 298.15 K (kcal/mol): -1752.736175985