Molecule SMILES: CC12COC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.72037, 1.58001, 1.29692
Dipole moment mu (Debye): 4.2495
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1036.8693
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -439.082481
Internal energy at 298.15 K (Hartree): -439.074495
Enthalpy at 298.15 K (Hartree): -439.073551
Free energy at 298.15 K (Hartree): -439.115222
Heat capacity at 298.15 K (cal/mol K): 30.141
Atomization energy at 0 K (kcal/mol): -1748.474134857
Atomization energy at 298.15 K (kcal/mol): -1759.460562429
Atomization enthalpy at 298.15 K (kcal/mol): -1769.536474442
Atomization free energy at 298.15 K (kcal/mol): -1625.8858591441