Molecule SMILES: COCC1NC1C(C)=O
Rotational constants A, B, C (GHz): 2.17577, 1.16602, 0.92137
Dipole moment mu (Debye): 2.9563
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1378.4849
Zero-point vibrational energy (Hartree): 0.168345
Internal energy at 0 K (Hartree): -440.262158
Internal energy at 298.15 K (Hartree): -440.251864
Enthalpy at 298.15 K (Hartree): -440.25092
Free energy at 298.15 K (Hartree): -440.298934
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1860.880449536
Atomization energy at 298.15 K (kcal/mol): -1872.195691824
Atomization enthalpy at 298.15 K (kcal/mol): -1883.457595847
Atomization free energy at 298.15 K (kcal/mol): -1727.453210866