Molecule SMILES: CCOCCNC(=O)N
Rotational constants A, B, C (GHz): 3.77443, 0.62509, 0.55299
Dipole moment mu (Debye): 3.9564
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 2008.4311
Zero-point vibrational energy (Hartree): 0.181529
Internal energy at 0 K (Hartree): -457.581856
Internal energy at 298.15 K (Hartree): -457.570985
Enthalpy at 298.15 K (Hartree): -457.570041
Free energy at 298.15 K (Hartree): -457.619742
Heat capacity at 298.15 K (cal/mol K): 37.926
Atomization energy at 0 K (kcal/mol): -1912.5470305601
Atomization energy at 298.15 K (kcal/mol): -1924.3881253901
Atomization enthalpy at 298.15 K (kcal/mol): -1936.2430254181
Atomization free energy at 298.15 K (kcal/mol): -1772.822739075