Molecule SMILES: N=COCCOC=N
Rotational constants A, B, C (GHz): 2.55507, 1.63017, 1.07059
Dipole moment mu (Debye): 2.7248
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1078.574
Zero-point vibrational energy (Hartree): 0.12927
Internal energy at 0 K (Hartree): -417.0435
Internal energy at 298.15 K (Hartree): -417.034601
Enthalpy at 298.15 K (Hartree): -417.033657
Free energy at 298.15 K (Hartree): -417.079173
Heat capacity at 298.15 K (cal/mol K): 29.469
Atomization energy at 0 K (kcal/mol): -1479.257086132
Atomization energy at 298.15 K (kcal/mol): -1487.892237481
Atomization enthalpy at 298.15 K (kcal/mol): -1496.782784993
Atomization free energy at 298.15 K (kcal/mol): -1374.013159179