Molecule SMILES: OC(C1CN1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.45926, 1.28653, 1.0081
Dipole moment mu (Debye): 1.2928
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.1157
HOMO-LUMO gap (Hartree): 0.1342
Electronic spatial extent r2 (Bohr^2): 1184.5752
Zero-point vibrational energy (Hartree): 0.122391
Internal energy at 0 K (Hartree): -475.00065
Internal energy at 298.15 K (Hartree): -474.991706
Enthalpy at 298.15 K (Hartree): -474.990762
Free energy at 298.15 K (Hartree): -475.035094
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1560.7912130291
Atomization energy at 298.15 K (kcal/mol): -1569.398753982
Atomization enthalpy at 298.15 K (kcal/mol): -1578.288673985
Atomization free energy at 298.15 K (kcal/mol): -1452.386523243