Molecule SMILES: CC(NC(C)=O)C=O
Rotational constants A, B, C (GHz): 4.14813, 1.0521, 1.01016
Dipole moment mu (Debye): 3.3129
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1217.3619
Zero-point vibrational energy (Hartree): 0.138936
Internal energy at 0 K (Hartree): -401.048854
Internal energy at 298.15 K (Hartree): -401.039115
Enthalpy at 298.15 K (Hartree): -401.038171
Free energy at 298.15 K (Hartree): -401.086177
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1631.220940662
Atomization energy at 298.15 K (kcal/mol): -1640.218164704
Atomization enthalpy at 298.15 K (kcal/mol): -1649.701708221
Atomization free energy at 298.15 K (kcal/mol): -1520.635029592