Molecule SMILES: CC(O)COC(=N)C#N
Rotational constants A, B, C (GHz): 3.76325, 0.75815, 0.66399
Dipole moment mu (Debye): 2.6483
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1633.246
Zero-point vibrational energy (Hartree): 0.133847
Internal energy at 0 K (Hartree): -455.152362
Internal energy at 298.15 K (Hartree): -455.142427
Enthalpy at 298.15 K (Hartree): -455.141483
Free energy at 298.15 K (Hartree): -455.188304
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1643.7209199421
Atomization energy at 298.15 K (kcal/mol): -1652.59515222
Atomization enthalpy at 298.15 K (kcal/mol): -1662.078068228
Atomization free energy at 298.15 K (kcal/mol): -1529.5186745051