Molecule SMILES: CC1(CO)COC(=N)O1
Rotational constants A, B, C (GHz): 2.60673, 1.34852, 1.15803
Dipole moment mu (Debye): 3.6338
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1130.042
Zero-point vibrational energy (Hartree): 0.147352
Internal energy at 0 K (Hartree): -476.246484
Internal energy at 298.15 K (Hartree): -476.237741
Enthalpy at 298.15 K (Hartree): -476.236797
Free energy at 298.15 K (Hartree): -476.280005
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1714.7116406211
Atomization energy at 298.15 K (kcal/mol): -1725.2224163711
Atomization enthalpy at 298.15 K (kcal/mol): -1735.2983283841
Atomization free energy at 298.15 K (kcal/mol): -1592.356798256