Molecule SMILES: OC(CNC=O)CC=O
Rotational constants A, B, C (GHz): 5.13186, 0.61937, 0.57751
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1827.9659
Zero-point vibrational energy (Hartree): 0.14509
Internal energy at 0 K (Hartree): -476.251986
Internal energy at 298.15 K (Hartree): -476.241793
Enthalpy at 298.15 K (Hartree): -476.240849
Free energy at 298.15 K (Hartree): -476.289023
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1718.164195139
Atomization energy at 298.15 K (kcal/mol): -1727.765082839
Atomization enthalpy at 298.15 K (kcal/mol): -1737.840994852
Atomization free energy at 298.15 K (kcal/mol): -1598.015674418