Molecule SMILES: NC(=O)CCC(O)C=O
Rotational constants A, B, C (GHz): 4.39811, 0.65961, 0.59558
Dipole moment mu (Debye): 2.6307
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1779.8349
Zero-point vibrational energy (Hartree): 0.14467
Internal energy at 0 K (Hartree): -476.267279
Internal energy at 298.15 K (Hartree): -476.256828
Enthalpy at 298.15 K (Hartree): -476.255884
Free energy at 298.15 K (Hartree): -476.304672
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -1727.760690276
Atomization energy at 298.15 K (kcal/mol): -1737.199680654
Atomization enthalpy at 298.15 K (kcal/mol): -1747.275592667
Atomization free energy at 298.15 K (kcal/mol): -1607.835562759