Molecule SMILES: N=C1OCOCC1=O
Rotational constants A, B, C (GHz): 3.10643, 2.3628, 1.41469
Dipole moment mu (Debye): 3.7198
Isotropic polarizability alpha (Bohr^3): 56.2
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 815.2946
Zero-point vibrational energy (Hartree): 0.096103
Internal energy at 0 K (Hartree): -435.744712
Internal energy at 298.15 K (Hartree): -435.737953
Enthalpy at 298.15 K (Hartree): -435.737009
Free energy at 298.15 K (Hartree): -435.776308
Heat capacity at 298.15 K (cal/mol K): 24.375
Atomization energy at 0 K (kcal/mol): -1304.378485449
Atomization energy at 298.15 K (kcal/mol): -1311.690847826
Atomization enthalpy at 298.15 K (kcal/mol): -1318.802407323
Atomization free energy at 298.15 K (kcal/mol): -1216.684730208