Molecule SMILES: COC12C3C4N3C1C24O
Rotational constants A, B, C (GHz): 2.76058, 1.69656, 1.2753
Dipole moment mu (Debye): 0.7115
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 999.4929
Zero-point vibrational energy (Hartree): 0.122252
Internal energy at 0 K (Hartree): -437.729484
Internal energy at 298.15 K (Hartree): -437.721655
Enthalpy at 298.15 K (Hartree): -437.720711
Free energy at 298.15 K (Hartree): -437.761844
Heat capacity at 298.15 K (cal/mol K): 29.808
Atomization energy at 0 K (kcal/mol): -1527.3079602981
Atomization energy at 298.15 K (kcal/mol): -1536.615801295
Atomization enthalpy at 298.15 K (kcal/mol): -1545.505721298
Atomization free energy at 298.15 K (kcal/mol): -1417.8515654281