Molecule SMILES: C1C23CCC12N=COC3
Rotational constants A, B, C (GHz): 3.03967, 1.78612, 1.46457
Dipole moment mu (Debye): 2.0298
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 938.8764
Zero-point vibrational energy (Hartree): 0.150249
Internal energy at 0 K (Hartree): -401.925065
Internal energy at 298.15 K (Hartree): -401.918052
Enthalpy at 298.15 K (Hartree): -401.917108
Free energy at 298.15 K (Hartree): -401.956358
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1786.3700308761
Atomization energy at 298.15 K (kcal/mol): -1797.967652214
Atomization enthalpy at 298.15 K (kcal/mol): -1808.043564227
Atomization free energy at 298.15 K (kcal/mol): -1663.1291458031