Molecule SMILES: CC(C)C(=N)OCC=O
Rotational constants A, B, C (GHz): 3.94127, 0.71869, 0.64531
Dipole moment mu (Debye): 1.1929
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1747.9347
Zero-point vibrational energy (Hartree): 0.167071
Internal energy at 0 K (Hartree): -440.301894
Internal energy at 298.15 K (Hartree): -440.291126
Enthalpy at 298.15 K (Hartree): -440.290182
Free energy at 298.15 K (Hartree): -440.339592
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1885.81514716
Atomization energy at 298.15 K (kcal/mol): -1896.8329501821
Atomization enthalpy at 298.15 K (kcal/mol): -1908.0948542051
Atomization free energy at 298.15 K (kcal/mol): -1752.966471788