Molecule SMILES: N=COCCOC=O
Rotational constants A, B, C (GHz): 2.69356, 1.48509, 1.02536
Dipole moment mu (Debye): 4.1348
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1097.7905
Zero-point vibrational energy (Hartree): 0.117094
Internal energy at 0 K (Hartree): -436.946384
Internal energy at 298.15 K (Hartree): -436.937732
Enthalpy at 298.15 K (Hartree): -436.936788
Free energy at 298.15 K (Hartree): -436.98157
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1430.5868605831
Atomization energy at 298.15 K (kcal/mol): -1438.488453911
Atomization enthalpy at 298.15 K (kcal/mol): -1446.786005418
Atomization free energy at 298.15 K (kcal/mol): -1331.77490088