Molecule SMILES: [O-]C(=O)C1[NH+]=CN2CC12
Rotational constants A, B, C (GHz): 3.34466, 0.66275, 0.64074
Dipole moment mu (Debye): 2.843
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1725.5663
Zero-point vibrational energy (Hartree): 0.111921
Internal energy at 0 K (Hartree): -454.014104
Internal energy at 298.15 K (Hartree): -454.004573
Enthalpy at 298.15 K (Hartree): -454.003629
Free energy at 298.15 K (Hartree): -454.054696
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1557.305400534
Atomization energy at 298.15 K (kcal/mol): -1564.6560409601
Atomization enthalpy at 298.15 K (kcal/mol): -1572.952964958
Atomization free energy at 298.15 K (kcal/mol): -1459.392033719