Molecule SMILES: COC(C)=N
Rotational constants A, B, C (GHz): 9.69683, 4.1533, 3.01703
Dipole moment mu (Debye): 1.1876
Isotropic polarizability alpha (Bohr^3): 43.57
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 443.1687
Zero-point vibrational energy (Hartree): 0.102062
Internal energy at 0 K (Hartree): -248.416462
Internal energy at 298.15 K (Hartree): -248.410358
Enthalpy at 298.15 K (Hartree): -248.409414
Free energy at 298.15 K (Hartree): -248.445651
Heat capacity at 298.15 K (cal/mol K): 20.256
Atomization energy at 0 K (kcal/mol): -1082.951894655
Atomization energy at 298.15 K (kcal/mol): -1089.786095174
Atomization enthalpy at 298.15 K (kcal/mol): -1096.306541193
Atomization free energy at 298.15 K (kcal/mol): -1008.270166038