Molecule SMILES: CCOC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.29824, 1.13822, 0.8386
Dipole moment mu (Debye): 3.33
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1389.7113
Zero-point vibrational energy (Hartree): 0.144287
Internal energy at 0 K (Hartree): -476.257504
Internal energy at 298.15 K (Hartree): -476.247136
Enthalpy at 298.15 K (Hartree): -476.246191
Free energy at 298.15 K (Hartree): -476.293984
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -1721.6267898011
Atomization energy at 298.15 K (kcal/mol): -1731.1178634261
Atomization enthalpy at 298.15 K (kcal/mol): -1741.1931479301
Atomization free energy at 298.15 K (kcal/mol): -1601.1287465671