Molecule SMILES: CC12CN3C(C1)C(O)C23
Rotational constants A, B, C (GHz): 2.626, 1.77508, 1.43351
Dipole moment mu (Debye): 1.1633
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 995.3079
Zero-point vibrational energy (Hartree): 0.172612
Internal energy at 0 K (Hartree): -403.098169
Internal energy at 298.15 K (Hartree): -403.090563
Enthalpy at 298.15 K (Hartree): -403.089619
Free energy at 298.15 K (Hartree): -403.129675
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1894.651728898
Atomization energy at 298.15 K (kcal/mol): -1907.654342887
Atomization enthalpy at 298.15 K (kcal/mol): -1918.91624691
Atomization free energy at 298.15 K (kcal/mol): -1758.1735414701