Molecule SMILES: CC1OC1(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.78037, 1.05322, 0.93497
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1364.0267
Zero-point vibrational energy (Hartree): 0.166298
Internal energy at 0 K (Hartree): -440.237414
Internal energy at 298.15 K (Hartree): -440.226619
Enthalpy at 298.15 K (Hartree): -440.225675
Free energy at 298.15 K (Hartree): -440.273775
Heat capacity at 298.15 K (cal/mol K): 38.332
Atomization energy at 0 K (kcal/mol): -1845.3533668401
Atomization energy at 298.15 K (kcal/mol): -1856.3542271191
Atomization enthalpy at 298.15 K (kcal/mol): -1867.616131142
Atomization free energy at 298.15 K (kcal/mol): -1711.6657119351