Molecule SMILES: Cc1cc(=O)cnn1C
Rotational constants A, B, C (GHz): 3.10844, 1.39636, 0.9753
Dipole moment mu (Debye): 6.2015
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1176.8665
Zero-point vibrational energy (Hartree): 0.136649
Internal energy at 0 K (Hartree): -418.041488
Internal energy at 298.15 K (Hartree): -418.033121
Enthalpy at 298.15 K (Hartree): -418.032176
Free energy at 298.15 K (Hartree): -418.07454
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1710.822339839
Atomization energy at 298.15 K (kcal/mol): -1720.681133738
Atomization enthalpy at 298.15 K (kcal/mol): -1730.163422237
Atomization free energy at 298.15 K (kcal/mol): -1595.062617064