Molecule SMILES: c1c(=O)cnn(n1)C=O
Rotational constants A, B, C (GHz): 5.36361, 1.11412, 0.9225
Dipole moment mu (Debye): 1.7315
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1136.6298
Zero-point vibrational energy (Hartree): 0.078147
Internal energy at 0 K (Hartree): -468.808901
Internal energy at 298.15 K (Hartree): -468.80194
Enthalpy at 298.15 K (Hartree): -468.800996
Free energy at 298.15 K (Hartree): -468.840739
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1280.277119777
Atomization energy at 298.15 K (kcal/mol): -1286.574172592
Atomization enthalpy at 298.15 K (kcal/mol): -1293.092108575
Atomization free energy at 298.15 K (kcal/mol): -1196.618874915