Molecule SMILES: COC(CO)CC(N)=O
Rotational constants A, B, C (GHz): 2.34091, 1.05086, 0.82331
Dipole moment mu (Debye): 4.6157
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1430.6462
Zero-point vibrational energy (Hartree): 0.169204
Internal energy at 0 K (Hartree): -477.442828
Internal energy at 298.15 K (Hartree): -477.432247
Enthalpy at 298.15 K (Hartree): -477.431303
Free energy at 298.15 K (Hartree): -477.479476
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -1837.5766478031
Atomization energy at 298.15 K (kcal/mol): -1848.711167499
Atomization enthalpy at 298.15 K (kcal/mol): -1859.973071522
Atomization free energy at 298.15 K (kcal/mol): -1703.813064309