Molecule SMILES: CC(O)C(OC=N)C=O
Rotational constants A, B, C (GHz): 2.34412, 1.15105, 0.81096
Dipole moment mu (Debye): 4.3958
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1387.5949
Zero-point vibrational energy (Hartree): 0.143722
Internal energy at 0 K (Hartree): -476.218251
Internal energy at 298.15 K (Hartree): -476.207995
Enthalpy at 298.15 K (Hartree): -476.207051
Free energy at 298.15 K (Hartree): -476.254101
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1696.9951790241
Atomization energy at 298.15 K (kcal/mol): -1706.556533657
Atomization enthalpy at 298.15 K (kcal/mol): -1716.63244567
Atomization free energy at 298.15 K (kcal/mol): -1576.10180512