Molecule SMILES: OCCC(CO)NC=O
Rotational constants A, B, C (GHz): 1.57081, 1.23382, 0.76872
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1496.6223
Zero-point vibrational energy (Hartree): 0.169333
Internal energy at 0 K (Hartree): -477.435538
Internal energy at 298.15 K (Hartree): -477.424759
Enthalpy at 298.15 K (Hartree): -477.423815
Free energy at 298.15 K (Hartree): -477.472501
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1833.0021071931
Atomization energy at 298.15 K (kcal/mol): -1844.012380107
Atomization enthalpy at 298.15 K (kcal/mol): -1855.27428413
Atomization free energy at 298.15 K (kcal/mol): -1699.436189034