Molecule SMILES: CC(=NO)C1=CCOC1
Rotational constants A, B, C (GHz): 3.86449, 0.98065, 0.7938
Dipole moment mu (Debye): 1.9125
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1400.0397
Zero-point vibrational energy (Hartree): 0.146329
Internal energy at 0 K (Hartree): -439.054116
Internal energy at 298.15 K (Hartree): -439.044838
Enthalpy at 298.15 K (Hartree): -439.043894
Free energy at 298.15 K (Hartree): -439.089369
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1730.6748420721
Atomization energy at 298.15 K (kcal/mol): -1740.850528016
Atomization enthalpy at 298.15 K (kcal/mol): -1750.926440029
Atomization free energy at 298.15 K (kcal/mol): -1609.662868967