Molecule SMILES: CC12CN3C4C3C1C4O2
Rotational constants A, B, C (GHz): 3.2685, 1.91901, 1.67359
Dipole moment mu (Debye): 1.8042
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 873.0681
Zero-point vibrational energy (Hartree): 0.149424
Internal energy at 0 K (Hartree): -401.892275
Internal energy at 298.15 K (Hartree): -401.885755
Enthalpy at 298.15 K (Hartree): -401.88481
Free energy at 298.15 K (Hartree): -401.922694
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1765.794010766
Atomization energy at 298.15 K (kcal/mol): -1777.7009940411
Atomization enthalpy at 298.15 K (kcal/mol): -1787.776278545
Atomization free energy at 298.15 K (kcal/mol): -1642.004682827