Molecule SMILES: CCn1c(=O)n(cn1)C
Rotational constants A, B, C (GHz): 3.28364, 1.26632, 0.98475
Dipole moment mu (Debye): 2.4039
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1230.4976
Zero-point vibrational energy (Hartree): 0.148424
Internal energy at 0 K (Hartree): -435.317721
Internal energy at 298.15 K (Hartree): -435.308563
Enthalpy at 298.15 K (Hartree): -435.307619
Free energy at 298.15 K (Hartree): -435.352554
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1735.214242178
Atomization energy at 298.15 K (kcal/mol): -1745.464601693
Atomization enthalpy at 298.15 K (kcal/mol): -1755.540513706
Atomization free energy at 298.15 K (kcal/mol): -1613.578525127