Molecule SMILES: O=CC1C2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.41688, 1.70055, 1.36396
Dipole moment mu (Debye): 4.0585
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 974.301
Zero-point vibrational energy (Hartree): 0.124861
Internal energy at 0 K (Hartree): -437.870741
Internal energy at 298.15 K (Hartree): -437.863376
Enthalpy at 298.15 K (Hartree): -437.862432
Free energy at 298.15 K (Hartree): -437.903002
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1615.9479991111
Atomization energy at 298.15 K (kcal/mol): -1625.5470042841
Atomization enthalpy at 298.15 K (kcal/mol): -1634.436924287
Atomization free energy at 298.15 K (kcal/mol): -1506.4294808501