Molecule SMILES: CN1C2C(=O)CC12C
Rotational constants A, B, C (GHz): 3.00394, 1.97438, 1.51289
Dipole moment mu (Debye): 2.6937
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 896.2927
Zero-point vibrational energy (Hartree): 0.140584
Internal energy at 0 K (Hartree): -363.837514
Internal energy at 298.15 K (Hartree): -363.829586
Enthalpy at 298.15 K (Hartree): -363.828642
Free energy at 298.15 K (Hartree): -363.869486
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1635.279041365
Atomization energy at 298.15 K (kcal/mol): -1645.413311715
Atomization enthalpy at 298.15 K (kcal/mol): -1654.896855232
Atomization free energy at 298.15 K (kcal/mol): -1521.591353308