Molecule SMILES: O=CN1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 5.25603, 0.99075, 0.88985
Dipole moment mu (Debye): 3.2081
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1260.1177
Zero-point vibrational energy (Hartree): 0.124434
Internal energy at 0 K (Hartree): -437.895503
Internal energy at 298.15 K (Hartree): -437.887708
Enthalpy at 298.15 K (Hartree): -437.886763
Free energy at 298.15 K (Hartree): -437.928332
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1631.4863769691
Atomization energy at 298.15 K (kcal/mol): -1640.815553272
Atomization enthalpy at 298.15 K (kcal/mol): -1649.704845766
Atomization free energy at 298.15 K (kcal/mol): -1522.32428382