Molecule SMILES: COCC(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.71907, 0.99209, 0.95894
Dipole moment mu (Debye): 2.8672
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1368.3047
Zero-point vibrational energy (Hartree): 0.168009
Internal energy at 0 K (Hartree): -477.451532
Internal energy at 298.15 K (Hartree): -477.440708
Enthalpy at 298.15 K (Hartree): -477.439764
Free energy at 298.15 K (Hartree): -477.487633
Heat capacity at 298.15 K (cal/mol K): 38.889
Atomization energy at 0 K (kcal/mol): -1843.0384861391
Atomization energy at 298.15 K (kcal/mol): -1854.020521148
Atomization enthalpy at 298.15 K (kcal/mol): -1865.282425171
Atomization free energy at 298.15 K (kcal/mol): -1708.931655222