Molecule SMILES: CCOC(=NC)NC=O
Rotational constants A, B, C (GHz): 1.68448, 1.40799, 0.77815
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1471.515
Zero-point vibrational energy (Hartree): 0.156892
Internal energy at 0 K (Hartree): -456.374028
Internal energy at 298.15 K (Hartree): -456.363436
Enthalpy at 298.15 K (Hartree): -456.362491
Free energy at 298.15 K (Hartree): -456.411402
Heat capacity at 298.15 K (cal/mol K): 35.803
Atomization energy at 0 K (kcal/mol): -1782.4757100221
Atomization energy at 298.15 K (kcal/mol): -1792.714774375
Atomization enthalpy at 298.15 K (kcal/mol): -1803.383054884
Atomization free energy at 298.15 K (kcal/mol): -1655.801095701