Molecule SMILES: COCC12COCC1N2
Rotational constants A, B, C (GHz): 4.12688, 0.96838, 0.87944
Dipole moment mu (Debye): 1.9807
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1379.9095
Zero-point vibrational energy (Hartree): 0.171659
Internal energy at 0 K (Hartree): -440.249294
Internal energy at 298.15 K (Hartree): -440.240558
Enthalpy at 298.15 K (Hartree): -440.239614
Free energy at 298.15 K (Hartree): -440.28322
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1852.8081737601
Atomization energy at 298.15 K (kcal/mol): -1865.10107507
Atomization enthalpy at 298.15 K (kcal/mol): -1876.362979093
Atomization free energy at 298.15 K (kcal/mol): -1717.59253444