Molecule SMILES: CC12CN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.69014, 2.64871, 1.86283
Dipole moment mu (Debye): 1.132
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 786.2196
Zero-point vibrational energy (Hartree): 0.142359
Internal energy at 0 K (Hartree): -363.796259
Internal energy at 298.15 K (Hartree): -363.789159
Enthalpy at 298.15 K (Hartree): -363.788215
Free energy at 298.15 K (Hartree): -363.827046
Heat capacity at 298.15 K (cal/mol K): 28.016
Atomization energy at 0 K (kcal/mol): -1609.39115757
Atomization energy at 298.15 K (kcal/mol): -1620.045005372
Atomization enthalpy at 298.15 K (kcal/mol): -1629.528548889
Atomization free energy at 298.15 K (kcal/mol): -1494.959871348