Molecule SMILES: CC(=NO)COC=O
Rotational constants A, B, C (GHz): 4.0936, 1.01953, 0.96086
Dipole moment mu (Debye): 3.6963
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1209.8175
Zero-point vibrational energy (Hartree): 0.115763
Internal energy at 0 K (Hartree): -436.915926
Internal energy at 298.15 K (Hartree): -436.90686
Enthalpy at 298.15 K (Hartree): -436.905916
Free energy at 298.15 K (Hartree): -436.95116
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1411.4741914611
Atomization energy at 298.15 K (kcal/mol): -1419.115996063
Atomization enthalpy at 298.15 K (kcal/mol): -1427.41354757
Atomization free energy at 298.15 K (kcal/mol): -1312.69235219