Molecule SMILES: CC(=NO)COC(=O)C
Rotational constants A, B, C (GHz): 2.92072, 0.95953, 0.84731
Dipole moment mu (Debye): 1.6344
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1429.2089
Zero-point vibrational energy (Hartree): 0.143507
Internal energy at 0 K (Hartree): -476.220576
Internal energy at 298.15 K (Hartree): -476.209974
Enthalpy at 298.15 K (Hartree): -476.20903
Free energy at 298.15 K (Hartree): -476.257948
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1698.4541374491
Atomization energy at 298.15 K (kcal/mol): -1707.798373968
Atomization enthalpy at 298.15 K (kcal/mol): -1717.874285981
Atomization free energy at 298.15 K (kcal/mol): -1578.515832243