Molecule SMILES: COCCCOC(=O)N
Rotational constants A, B, C (GHz): 7.2256, 0.48162, 0.45675
Dipole moment mu (Debye): 1.4985
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 2337.714
Zero-point vibrational energy (Hartree): 0.168954
Internal energy at 0 K (Hartree): -477.455995
Internal energy at 298.15 K (Hartree): -477.445088
Enthalpy at 298.15 K (Hartree): -477.444143
Free energy at 298.15 K (Hartree): -477.49389
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1845.8390588061
Atomization energy at 298.15 K (kcal/mol): -1856.769010568
Atomization enthalpy at 298.15 K (kcal/mol): -1868.030287082
Atomization free energy at 298.15 K (kcal/mol): -1712.857979035