Molecule SMILES: COC(C)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.06514, 1.00931, 0.8656
Dipole moment mu (Debye): 0.6232
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1379.0987
Zero-point vibrational energy (Hartree): 0.144488
Internal energy at 0 K (Hartree): -476.257736
Internal energy at 298.15 K (Hartree): -476.247295
Enthalpy at 298.15 K (Hartree): -476.246351
Free energy at 298.15 K (Hartree): -476.293863
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1721.7723718891
Atomization energy at 298.15 K (kcal/mol): -1731.2176373571
Atomization enthalpy at 298.15 K (kcal/mol): -1741.2935493701
Atomization free energy at 298.15 K (kcal/mol): -1601.0528179781