Molecule SMILES: C1CC(=O)C(=O)C=C1N
Rotational constants A, B, C (GHz): 2.84697, 1.38214, 0.96253
Dipole moment mu (Debye): 8.1738
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1165.1671
Zero-point vibrational energy (Hartree): 0.124959
Internal energy at 0 K (Hartree): -437.94041
Internal energy at 298.15 K (Hartree): -437.932106
Enthalpy at 298.15 K (Hartree): -437.931162
Free energy at 298.15 K (Hartree): -437.973472
Heat capacity at 298.15 K (cal/mol K): 31.094
Atomization energy at 0 K (kcal/mol): -1659.665923632
Atomization energy at 298.15 K (kcal/mol): -1668.675697854
Atomization enthalpy at 298.15 K (kcal/mol): -1677.565617857
Atomization free energy at 298.15 K (kcal/mol): -1550.65004008