Molecule SMILES: CCOC(=N)N(C)C=O
Rotational constants A, B, C (GHz): 3.84969, 0.85786, 0.72518
Dipole moment mu (Debye): 2.8269
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1560.0308
Zero-point vibrational energy (Hartree): 0.157726
Internal energy at 0 K (Hartree): -456.381499
Internal energy at 298.15 K (Hartree): -456.371263
Enthalpy at 298.15 K (Hartree): -456.370319
Free energy at 298.15 K (Hartree): -456.417554
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1787.163829761
Atomization energy at 298.15 K (kcal/mol): -1797.626287318
Atomization enthalpy at 298.15 K (kcal/mol): -1808.295195336
Atomization free energy at 298.15 K (kcal/mol): -1659.6615310691