Molecule SMILES: Cc1nccc(=O)o1
Rotational constants A, B, C (GHz): 3.80502, 2.03872, 1.33845
Dipole moment mu (Debye): 2.6193
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 857.3515
Zero-point vibrational energy (Hartree): 0.095999
Internal energy at 0 K (Hartree): -398.671855
Internal energy at 298.15 K (Hartree): -398.66506
Enthalpy at 298.15 K (Hartree): -398.664115
Free energy at 298.15 K (Hartree): -398.703045
Heat capacity at 298.15 K (cal/mol K): 24.647
Atomization energy at 0 K (kcal/mol): -1395.335914999
Atomization energy at 298.15 K (kcal/mol): -1402.626314561
Atomization enthalpy at 298.15 K (kcal/mol): -1409.737246549
Atomization free energy at 298.15 K (kcal/mol): -1307.643414776