Molecule SMILES: Cc1conc1C(=O)C
Rotational constants A, B, C (GHz): 2.58036, 1.54747, 0.97893
Dipole moment mu (Debye): 1.5592
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1159.9621
Zero-point vibrational energy (Hartree): 0.122866
Internal energy at 0 K (Hartree): -437.910063
Internal energy at 298.15 K (Hartree): -437.901328
Enthalpy at 298.15 K (Hartree): -437.900384
Free energy at 298.15 K (Hartree): -437.944161
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1640.622908009
Atomization energy at 298.15 K (kcal/mol): -1649.362225852
Atomization enthalpy at 298.15 K (kcal/mol): -1658.252145855
Atomization free energy at 298.15 K (kcal/mol): -1532.2571237811