Molecule SMILES: N=C1COC(CC=O)O1
Rotational constants A, B, C (GHz): 3.62918, 0.98885, 0.83595
Dipole moment mu (Debye): 1.1373
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1326.003
Zero-point vibrational energy (Hartree): 0.12324
Internal energy at 0 K (Hartree): -475.04046
Internal energy at 298.15 K (Hartree): -475.03193
Enthalpy at 298.15 K (Hartree): -475.030986
Free energy at 298.15 K (Hartree): -475.075504
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1585.7723463191
Atomization energy at 298.15 K (kcal/mol): -1594.639675998
Atomization enthalpy at 298.15 K (kcal/mol): -1603.529596001
Atomization free energy at 298.15 K (kcal/mol): -1477.744161933