Molecule SMILES: Cc1cc([nH]n1)C=O
Rotational constants A, B, C (GHz): 7.40007, 1.2635, 1.08651
Dipole moment mu (Debye): 2.2398
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1035.3315
Zero-point vibrational energy (Hartree): 0.108232
Internal energy at 0 K (Hartree): -378.766284
Internal energy at 298.15 K (Hartree): -378.758945
Enthalpy at 298.15 K (Hartree): -378.758
Free energy at 298.15 K (Hartree): -378.798324
Heat capacity at 298.15 K (cal/mol K): 25.895
Atomization energy at 0 K (kcal/mol): -1442.320023865
Atomization energy at 298.15 K (kcal/mol): -1450.157611275
Atomization enthalpy at 298.15 K (kcal/mol): -1457.861539268
Atomization free energy at 298.15 K (kcal/mol): -1348.423342159