Molecule SMILES: CC12CN3C1C(O)C23
Rotational constants A, B, C (GHz): 3.3512, 2.31925, 1.663
Dipole moment mu (Debye): 1.5633
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 811.0754
Zero-point vibrational energy (Hartree): 0.141956
Internal energy at 0 K (Hartree): -363.76111
Internal energy at 298.15 K (Hartree): -363.754036
Enthalpy at 298.15 K (Hartree): -363.753092
Free energy at 298.15 K (Hartree): -363.791863
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1587.334843729
Atomization energy at 298.15 K (kcal/mol): -1598.005006765
Atomization enthalpy at 298.15 K (kcal/mol): -1607.488550282
Atomization free energy at 298.15 K (kcal/mol): -1472.882222201