Molecule SMILES: CC1OC(C)C1=NO
Rotational constants A, B, C (GHz): 2.73275, 1.81142, 1.26962
Dipole moment mu (Debye): 1.0573
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 994.3105
Zero-point vibrational energy (Hartree): 0.139744
Internal energy at 0 K (Hartree): -400.944839
Internal energy at 298.15 K (Hartree): -400.936142
Enthalpy at 298.15 K (Hartree): -400.935198
Free energy at 298.15 K (Hartree): -400.977986
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1565.9505920271
Atomization energy at 298.15 K (kcal/mol): -1575.601680447
Atomization enthalpy at 298.15 K (kcal/mol): -1585.085223964
Atomization free energy at 298.15 K (kcal/mol): -1452.744203373