Molecule SMILES: COC12C(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.08335, 1.64592, 1.25147
Dipole moment mu (Debye): 2.2486
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1099.1383
Zero-point vibrational energy (Hartree): 0.145715
Internal energy at 0 K (Hartree): -439.040386
Internal energy at 298.15 K (Hartree): -439.031342
Enthalpy at 298.15 K (Hartree): -439.030398
Free energy at 298.15 K (Hartree): -439.074279
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1722.0591435021
Atomization energy at 298.15 K (kcal/mol): -1732.3816665521
Atomization enthalpy at 298.15 K (kcal/mol): -1742.457578565
Atomization free energy at 298.15 K (kcal/mol): -1600.193758157