Molecule SMILES: C1C(CO1)N=COC=O
Rotational constants A, B, C (GHz): 9.07338, 0.54973, 0.53939
Dipole moment mu (Debye): 3.6663
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1937.088
Zero-point vibrational energy (Hartree): 0.122456
Internal energy at 0 K (Hartree): -475.008066
Internal energy at 298.15 K (Hartree): -474.999214
Enthalpy at 298.15 K (Hartree): -474.99827
Free energy at 298.15 K (Hartree): -475.043221
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1565.444819773
Atomization energy at 298.15 K (kcal/mol): -1574.1100915541
Atomization enthalpy at 298.15 K (kcal/mol): -1583.000011557
Atomization free energy at 298.15 K (kcal/mol): -1457.4862888861