Molecule SMILES: CC(CO)COCC#N
Rotational constants A, B, C (GHz): 5.40987, 0.56206, 0.53283
Dipole moment mu (Debye): 5.6348
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2013.516
Zero-point vibrational energy (Hartree): 0.168095
Internal energy at 0 K (Hartree): -440.278261
Internal energy at 298.15 K (Hartree): -440.267382
Enthalpy at 298.15 K (Hartree): -440.266438
Free energy at 298.15 K (Hartree): -440.315545
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -1870.9852269631
Atomization energy at 298.15 K (kcal/mol): -1881.933376486
Atomization enthalpy at 298.15 K (kcal/mol): -1893.195280509
Atomization free energy at 298.15 K (kcal/mol): -1737.876762865