Molecule SMILES: N=COC(=O)COC=O
Rotational constants A, B, C (GHz): 6.87308, 0.67767, 0.63175
Dipole moment mu (Debye): 3.3823
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1642.9675
Zero-point vibrational energy (Hartree): 0.098141
Internal energy at 0 K (Hartree): -511.00043
Internal energy at 298.15 K (Hartree): -510.991237
Enthalpy at 298.15 K (Hartree): -510.990293
Free energy at 298.15 K (Hartree): -511.036188
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1424.3199282001
Atomization energy at 298.15 K (kcal/mol): -1430.993486415
Atomization enthalpy at 298.15 K (kcal/mol): -1438.697414408
Atomization free energy at 298.15 K (kcal/mol): -1329.85472334