Molecule SMILES: CC(O)(CCO)C(N)=O
Rotational constants A, B, C (GHz): 2.73345, 1.06483, 0.9888
Dipole moment mu (Debye): 2.9683
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1296.5823
Zero-point vibrational energy (Hartree): 0.169072
Internal energy at 0 K (Hartree): -477.460549
Internal energy at 298.15 K (Hartree): -477.45014
Enthalpy at 298.15 K (Hartree): -477.449196
Free energy at 298.15 K (Hartree): -477.496118
Heat capacity at 298.15 K (cal/mol K): 38.653
Atomization energy at 0 K (kcal/mol): -1848.6967347921
Atomization energy at 298.15 K (kcal/mol): -1859.939186036
Atomization enthalpy at 298.15 K (kcal/mol): -1871.201090059
Atomization free energy at 298.15 K (kcal/mol): -1714.2560690871