Molecule SMILES: NC(=O)C(CCO)C=O
Rotational constants A, B, C (GHz): 2.35888, 1.1559, 0.82558
Dipole moment mu (Debye): 1.0468
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1360.157
Zero-point vibrational energy (Hartree): 0.145525
Internal energy at 0 K (Hartree): -476.261443
Internal energy at 298.15 K (Hartree): -476.251445
Enthalpy at 298.15 K (Hartree): -476.250501
Free energy at 298.15 K (Hartree): -476.297409
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -1724.098547752
Atomization energy at 298.15 K (kcal/mol): -1733.8217997071
Atomization enthalpy at 298.15 K (kcal/mol): -1743.89771172
Atomization free energy at 298.15 K (kcal/mol): -1603.277964892