Molecule SMILES: CC12CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.97022, 2.64941, 1.71861
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 795.8652
Zero-point vibrational energy (Hartree): 0.142244
Internal energy at 0 K (Hartree): -363.782144
Internal energy at 298.15 K (Hartree): -363.775048
Enthalpy at 298.15 K (Hartree): -363.774104
Free energy at 298.15 K (Hartree): -363.812836
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1600.533868035
Atomization energy at 298.15 K (kcal/mol): -1611.1902258731
Atomization enthalpy at 298.15 K (kcal/mol): -1620.67376939
Atomization free energy at 298.15 K (kcal/mol): -1486.042968458