Molecule SMILES: CC(CC#N)OC=O
Rotational constants A, B, C (GHz): 2.22139, 1.75978, 1.03887
Dipole moment mu (Debye): 5.846
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1086.1043
Zero-point vibrational energy (Hartree): 0.116709
Internal energy at 0 K (Hartree): -399.840501
Internal energy at 298.15 K (Hartree): -399.831772
Enthalpy at 298.15 K (Hartree): -399.830828
Free energy at 298.15 K (Hartree): -399.874805
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1500.820177899
Atomization energy at 298.15 K (kcal/mol): -1508.674080543
Atomization enthalpy at 298.15 K (kcal/mol): -1516.97163205
Atomization free energy at 298.15 K (kcal/mol): -1401.71077893