Molecule SMILES: C(CN=C(C=O)N)CO
Rotational constants A, B, C (GHz): 3.43412, 0.84494, 0.7232
Dipole moment mu (Debye): 4.7259
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1547.5879
Zero-point vibrational energy (Hartree): 0.158304
Internal energy at 0 K (Hartree): -456.354838
Internal energy at 298.15 K (Hartree): -456.344831
Enthalpy at 298.15 K (Hartree): -456.343886
Free energy at 298.15 K (Hartree): -456.390295
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1770.433812312
Atomization energy at 298.15 K (kcal/mol): -1781.03996943
Atomization enthalpy at 298.15 K (kcal/mol): -1791.708249939
Atomization free energy at 298.15 K (kcal/mol): -1642.556263238