Molecule SMILES: CN(CCOC)C(=O)N
Rotational constants A, B, C (GHz): 2.25988, 1.24297, 0.97649
Dipole moment mu (Debye): 3.2876
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1312.7299
Zero-point vibrational energy (Hartree): 0.181563
Internal energy at 0 K (Hartree): -457.565322
Internal energy at 298.15 K (Hartree): -457.554578
Enthalpy at 298.15 K (Hartree): -457.553634
Free energy at 298.15 K (Hartree): -457.601916
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -1902.171796754
Atomization energy at 298.15 K (kcal/mol): -1914.0925852271
Atomization enthalpy at 298.15 K (kcal/mol): -1925.947485255
Atomization free energy at 298.15 K (kcal/mol): -1761.636763641