Molecule SMILES: CC12CC(C3NC13)C2=O
Rotational constants A, B, C (GHz): 2.55076, 1.85017, 1.44232
Dipole moment mu (Debye): 2.2498
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 961.858
Zero-point vibrational energy (Hartree): 0.148838
Internal energy at 0 K (Hartree): -401.917098
Internal energy at 298.15 K (Hartree): -401.909673
Enthalpy at 298.15 K (Hartree): -401.908729
Free energy at 298.15 K (Hartree): -401.948667
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1781.370666673
Atomization energy at 298.15 K (kcal/mol): -1792.7097543031
Atomization enthalpy at 298.15 K (kcal/mol): -1802.785666316
Atomization free energy at 298.15 K (kcal/mol): -1658.3029740841