Molecule SMILES: CC1(C)OC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.47578, 1.48816, 1.17345
Dipole moment mu (Debye): 1.906
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1111.0012
Zero-point vibrational energy (Hartree): 0.145507
Internal energy at 0 K (Hartree): -439.137888
Internal energy at 298.15 K (Hartree): -439.128795
Enthalpy at 298.15 K (Hartree): -439.127851
Free energy at 298.15 K (Hartree): -439.172232
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1783.24252602
Atomization energy at 298.15 K (kcal/mol): -1793.534301129
Atomization enthalpy at 298.15 K (kcal/mol): -1803.610213142
Atomization free energy at 298.15 K (kcal/mol): -1661.660147234