Molecule SMILES: CC(C)C(=O)OC=NC
Rotational constants A, B, C (GHz): 4.26585, 0.72918, 0.65802
Dipole moment mu (Debye): 0.5606
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1777.0325
Zero-point vibrational energy (Hartree): 0.167441
Internal energy at 0 K (Hartree): -440.328435
Internal energy at 298.15 K (Hartree): -440.317655
Enthalpy at 298.15 K (Hartree): -440.316711
Free energy at 298.15 K (Hartree): -440.365405
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -1902.469863529
Atomization energy at 298.15 K (kcal/mol): -1913.480136443
Atomization enthalpy at 298.15 K (kcal/mol): -1924.742040466
Atomization free energy at 298.15 K (kcal/mol): -1769.164361605