Molecule SMILES: CC(C)(C=O)OC=NC
Rotational constants A, B, C (GHz): 3.95049, 0.76041, 0.74493
Dipole moment mu (Debye): 2.8393
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1620.8711
Zero-point vibrational energy (Hartree): 0.165557
Internal energy at 0 K (Hartree): -440.292855
Internal energy at 298.15 K (Hartree): -440.281793
Enthalpy at 298.15 K (Hartree): -440.280849
Free energy at 298.15 K (Hartree): -440.330482
Heat capacity at 298.15 K (cal/mol K): 38.158
Atomization energy at 0 K (kcal/mol): -1880.143093309
Atomization energy at 298.15 K (kcal/mol): -1890.976408685
Atomization enthalpy at 298.15 K (kcal/mol): -1902.238312708
Atomization free energy at 298.15 K (kcal/mol): -1747.249864798