Molecule SMILES: COC(C(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 1.88187, 1.58534, 0.98251
Dipole moment mu (Debye): 1.6339
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1231.1692
Zero-point vibrational energy (Hartree): 0.144467
Internal energy at 0 K (Hartree): -476.264931
Internal energy at 298.15 K (Hartree): -476.254774
Enthalpy at 298.15 K (Hartree): -476.25383
Free energy at 298.15 K (Hartree): -476.30053
Heat capacity at 298.15 K (cal/mol K): 35.932
Atomization energy at 0 K (kcal/mol): -1726.2872991441
Atomization energy at 298.15 K (kcal/mol): -1735.910777168
Atomization enthalpy at 298.15 K (kcal/mol): -1745.9866891811
Atomization free energy at 298.15 K (kcal/mol): -1605.236420481