Molecule SMILES: COCCOCC(=O)N
Rotational constants A, B, C (GHz): 2.75143, 0.76017, 0.67832
Dipole moment mu (Debye): 2.8993
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1710.8302
Zero-point vibrational energy (Hartree): 0.168529
Internal energy at 0 K (Hartree): -477.428222
Internal energy at 298.15 K (Hartree): -477.417406
Enthalpy at 298.15 K (Hartree): -477.416462
Free energy at 298.15 K (Hartree): -477.46599
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -1828.4112513491
Atomization energy at 298.15 K (kcal/mol): -1839.3983064301
Atomization enthalpy at 298.15 K (kcal/mol): -1850.6602104531
Atomization free energy at 298.15 K (kcal/mol): -1695.350477935