Molecule SMILES: N=COCCOCC=O
Rotational constants A, B, C (GHz): 2.64118, 0.76819, 0.61876
Dipole moment mu (Debye): 3.5174
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1731.2362
Zero-point vibrational energy (Hartree): 0.144027
Internal energy at 0 K (Hartree): -476.206237
Internal energy at 298.15 K (Hartree): -476.195934
Enthalpy at 298.15 K (Hartree): -476.19499
Free energy at 298.15 K (Hartree): -476.244181
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1689.456285898
Atomization energy at 298.15 K (kcal/mol): -1698.988147608
Atomization enthalpy at 298.15 K (kcal/mol): -1709.064059621
Atomization free energy at 298.15 K (kcal/mol): -1569.87691584