Molecule SMILES: CCC12C3C(CN13)C2=O
Rotational constants A, B, C (GHz): 2.85265, 1.59449, 1.20689
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1066.148
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -401.904321
Internal energy at 298.15 K (Hartree): -401.896362
Enthalpy at 298.15 K (Hartree): -401.895417
Free energy at 298.15 K (Hartree): -401.936957
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1773.35298418
Atomization energy at 298.15 K (kcal/mol): -1784.3569820041
Atomization enthalpy at 298.15 K (kcal/mol): -1794.432266508
Atomization free energy at 298.15 K (kcal/mol): -1650.9548436941