Molecule SMILES: C(CC#N)COC=O
Rotational constants A, B, C (GHz): 8.56069, 0.6501, 0.62533
Dipole moment mu (Debye): 4.0631
Isotropic polarizability alpha (Bohr^3): 63.99
HOMO energy (Hartree): -0.2915
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1649.1418
Zero-point vibrational energy (Hartree): 0.117507
Internal energy at 0 K (Hartree): -399.835206
Internal energy at 298.15 K (Hartree): -399.826471
Enthalpy at 298.15 K (Hartree): -399.825527
Free energy at 298.15 K (Hartree): -399.870339
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1497.4975177441
Atomization energy at 298.15 K (kcal/mol): -1505.3476553341
Atomization enthalpy at 298.15 K (kcal/mol): -1513.645206841
Atomization free energy at 298.15 K (kcal/mol): -1398.908323736