Molecule SMILES: CC(=O)C12CC(=O)C1N2
Rotational constants A, B, C (GHz): 3.57375, 1.17265, 1.00264
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1171.8579
Zero-point vibrational energy (Hartree): 0.122409
Internal energy at 0 K (Hartree): -437.880533
Internal energy at 298.15 K (Hartree): -437.872042
Enthalpy at 298.15 K (Hartree): -437.871098
Free energy at 298.15 K (Hartree): -437.914381
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1622.0925672391
Atomization energy at 298.15 K (kcal/mol): -1630.9849972781
Atomization enthalpy at 298.15 K (kcal/mol): -1639.874917281
Atomization free energy at 298.15 K (kcal/mol): -1513.569905761