Molecule SMILES: CCOCC(=N)NC=O
Rotational constants A, B, C (GHz): 2.79849, 0.95338, 0.87916
Dipole moment mu (Debye): 4.0775
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1408.6964
Zero-point vibrational energy (Hartree): 0.158671
Internal energy at 0 K (Hartree): -456.368511
Internal energy at 298.15 K (Hartree): -456.358697
Enthalpy at 298.15 K (Hartree): -456.357753
Free energy at 298.15 K (Hartree): -456.404235
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -1779.0137428691
Atomization energy at 298.15 K (kcal/mol): -1789.741009224
Atomization enthalpy at 298.15 K (kcal/mol): -1800.409917242
Atomization free energy at 298.15 K (kcal/mol): -1651.3037386981