Molecule SMILES: C1CC(=NO)C(=O)OC1
Rotational constants A, B, C (GHz): 2.85805, 1.44849, 1.00525
Dipole moment mu (Debye): 4.1896
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1133.5698
Zero-point vibrational energy (Hartree): 0.124842
Internal energy at 0 K (Hartree): -475.013344
Internal energy at 298.15 K (Hartree): -475.005331
Enthalpy at 298.15 K (Hartree): -475.004386
Free energy at 298.15 K (Hartree): -475.04662
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1568.7568122751
Atomization energy at 298.15 K (kcal/mol): -1577.9485641071
Atomization enthalpy at 298.15 K (kcal/mol): -1586.837856601
Atomization free energy at 298.15 K (kcal/mol): -1459.619191977