Molecule SMILES: O=C1CC2(CO2)C2CN12
Rotational constants A, B, C (GHz): 3.28203, 1.47613, 1.17849
Dipole moment mu (Debye): 3.4487
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1027.1975
Zero-point vibrational energy (Hartree): 0.124272
Internal energy at 0 K (Hartree): -437.865301
Internal energy at 298.15 K (Hartree): -437.857956
Enthalpy at 298.15 K (Hartree): -437.857012
Free energy at 298.15 K (Hartree): -437.897797
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1612.5343501511
Atomization energy at 298.15 K (kcal/mol): -1622.1459055041
Atomization enthalpy at 298.15 K (kcal/mol): -1631.035825507
Atomization free energy at 298.15 K (kcal/mol): -1503.163296505