Molecule SMILES: CC(CO)OC(N)=O
Rotational constants A, B, C (GHz): 3.64195, 1.26595, 1.07726
Dipole moment mu (Debye): 2.2677
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1116.101
Zero-point vibrational energy (Hartree): 0.140795
Internal energy at 0 K (Hartree): -438.182779
Internal energy at 298.15 K (Hartree): -438.173512
Enthalpy at 298.15 K (Hartree): -438.172567
Free energy at 298.15 K (Hartree): -438.217165
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1578.5842307241
Atomization energy at 298.15 K (kcal/mol): -1587.877011505
Atomization enthalpy at 298.15 K (kcal/mol): -1597.3599275131
Atomization free energy at 298.15 K (kcal/mol): -1465.8993020491