Molecule SMILES: O=CC12CN1C(=O)CC2
Rotational constants A, B, C (GHz): 3.53284, 1.2587, 1.08101
Dipole moment mu (Debye): 2.2867
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1100.4949
Zero-point vibrational energy (Hartree): 0.123967
Internal energy at 0 K (Hartree): -437.904461
Internal energy at 298.15 K (Hartree): -437.896626
Enthalpy at 298.15 K (Hartree): -437.895681
Free energy at 298.15 K (Hartree): -437.937425
Heat capacity at 298.15 K (cal/mol K): 28.978
Atomization energy at 0 K (kcal/mol): -1637.1076025911
Atomization energy at 298.15 K (kcal/mol): -1646.4116785341
Atomization enthalpy at 298.15 K (kcal/mol): -1655.3009710281
Atomization free energy at 298.15 K (kcal/mol): -1528.030223157