Molecule SMILES: O=C1C2CCC(N2)C1=O
Rotational constants A, B, C (GHz): 2.47477, 1.88232, 1.41463
Dipole moment mu (Debye): 3.7496
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 938.3733
Zero-point vibrational energy (Hartree): 0.126955
Internal energy at 0 K (Hartree): -437.912329
Internal energy at 298.15 K (Hartree): -437.905332
Enthalpy at 298.15 K (Hartree): -437.904387
Free energy at 298.15 K (Hartree): -437.943885
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1642.0448434031
Atomization energy at 298.15 K (kcal/mol): -1651.8747718881
Atomization enthalpy at 298.15 K (kcal/mol): -1660.764064382
Atomization free energy at 298.15 K (kcal/mol): -1532.0839312971