Molecule SMILES: CC(C)(C)N=COC=O
Rotational constants A, B, C (GHz): 3.54265, 0.74883, 0.71679
Dipole moment mu (Debye): 4.1945
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1657.0553
Zero-point vibrational energy (Hartree): 0.166827
Internal energy at 0 K (Hartree): -440.317288
Internal energy at 298.15 K (Hartree): -440.306753
Enthalpy at 298.15 K (Hartree): -440.305809
Free energy at 298.15 K (Hartree): -440.353318
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1895.4750207061
Atomization energy at 298.15 K (kcal/mol): -1906.6390333251
Atomization enthalpy at 298.15 K (kcal/mol): -1917.9009373481
Atomization free energy at 298.15 K (kcal/mol): -1761.579660322