Molecule SMILES: N=COC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.83929, 0.88464, 0.85582
Dipole moment mu (Debye): 3.1124
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1300.3971
Zero-point vibrational energy (Hartree): 0.098809
Internal energy at 0 K (Hartree): -473.737095
Internal energy at 298.15 K (Hartree): -473.729196
Enthalpy at 298.15 K (Hartree): -473.728251
Free energy at 298.15 K (Hartree): -473.770868
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1395.7506984481
Atomization energy at 298.15 K (kcal/mol): -1403.2368808181
Atomization enthalpy at 298.15 K (kcal/mol): -1410.940181302
Atomization free energy at 298.15 K (kcal/mol): -1300.295911895