Molecule SMILES: c1c(nco1)OCC=O
Rotational constants A, B, C (GHz): 7.43971, 0.74428, 0.67945
Dipole moment mu (Debye): 2.702
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1516.7307
Zero-point vibrational energy (Hartree): 0.099668
Internal energy at 0 K (Hartree): -473.840965
Internal energy at 298.15 K (Hartree): -473.832768
Enthalpy at 298.15 K (Hartree): -473.831823
Free energy at 298.15 K (Hartree): -473.876058
Heat capacity at 298.15 K (cal/mol K): 27.642
Atomization energy at 0 K (kcal/mol): -1460.9300582781
Atomization energy at 298.15 K (kcal/mol): -1468.229242966
Atomization enthalpy at 298.15 K (kcal/mol): -1475.93254345
Atomization free energy at 298.15 K (kcal/mol): -1366.303583605