Molecule SMILES: CC(C)C(=O)OC(C)=N
Rotational constants A, B, C (GHz): 3.21784, 0.97926, 0.83885
Dipole moment mu (Debye): 1.9958
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1457.166
Zero-point vibrational energy (Hartree): 0.167543
Internal energy at 0 K (Hartree): -440.337135
Internal energy at 298.15 K (Hartree): -440.326413
Enthalpy at 298.15 K (Hartree): -440.325469
Free energy at 298.15 K (Hartree): -440.374298
Heat capacity at 298.15 K (cal/mol K): 37.264
Atomization energy at 0 K (kcal/mol): -1907.9291918291
Atomization energy at 298.15 K (kcal/mol): -1918.9758602651
Atomization enthalpy at 298.15 K (kcal/mol): -1930.2377642881
Atomization free energy at 298.15 K (kcal/mol): -1774.7447991421